N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

C41H50BN5O13 — CID 171641925

IUPACN-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B5O[C@@H]6[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)O[C@H](CO)[C@H]6O5)ccc34)cc2)CC1
InChIInChI=1S/C41H50BN5O13/c1-45-14-16-47(17-15-45)19-30(50)46(2)25-11-9-24(10-12-25)43-32(22-6-4-3-5-7-22)31-26-13-8-23(18-27(26)44-39(31)54)42-59-37-29(21-49)57-41(35(53)38(37)60-42)58-36-28(20-48)56-40(55)34(52)33(36)51/h3-13,18,28-29,33-38,40-41,44,48-49,51-55H,14-17,19-21H2,1-2H3/b43-32+/t28-,29-,33-,34-,35-,36-,37-,38-,40-,41-/m1/s1
InChIKeyNZXCVWFFNSLRIQ-KCURTUBXSA-N
MW831.68 g/mol
LogP-1.37
Rot. Bonds11

About N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 171641925) has the molecular formula C41H50BN5O13 and a molecular weight of 831.68 g/mol. Its IUPAC name is N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID171641925
Molecular FormulaC41H50BN5O13
Molecular Weight831.68 g/mol
Exact Mass831.35
IUPAC NameN-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B5O[C@@H]6[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)O[C@H](CO)[C@H]6O5)ccc34)cc2)CC1
InChIInChI=1S/C41H50BN5O13/c1-45-14-16-47(17-15-45)19-30(50)46(2)25-11-9-24(10-12-25)43-32(22-6-4-3-5-7-22)31-26-13-8-23(18-27(26)44-39(31)54)42-59-37-29(21-49)57-41(35(53)38(37)60-42)58-36-28(20-48)56-40(55)34(52)33(36)51/h3-13,18,28-29,33-38,40-41,44,48-49,51-55H,14-17,19-21H2,1-2H3/b43-32+/t28-,29-,33-,34-,35-,36-,37-,38-,40-,41-/m1/s1
InChIKeyNZXCVWFFNSLRIQ-KCURTUBXSA-N
XLogP-1.37
TPSA242.70 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.68
LogP ≤ 5-1.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide with MolForge

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Related Compounds

N-[4-[[[6-[(4aR,7S,8R,8aS)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinin-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 171641978
N-[4-[[[6-[(3aS,4S,6R,6aS)-4-hydroxy-4,6-bis(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3,2]dioxaborol-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 171642060
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid
CID 139025810
N-[4-[[[2-hydroxy-6-[(4S,5S)-4-(hydroxymethyl)-5-[(1R,2R)-1,2,3-trihydroxypropyl]-1,3,2-dioxaborolan-2-yl]-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 171641927
methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 167120712
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 135585818
methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methyl-1-oxidopiperazin-1-ium-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 172866288
methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 142421021
methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 142420985
methyl 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548
methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137003765
methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate
CID 147765305

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (CID 171641925) is N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B5O[C@@H]6[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)O[C@H](CO)[C@H]6O5)ccc34)cc2)CC1.
What is the InChIKey of N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is NZXCVWFFNSLRIQ-KCURTUBXSA-N. The full InChI is InChI=1S/C41H50BN5O13/c1-45-14-16-47(17-15-45)19-30(50)46(2)25-11-9-24(10-12-25)43-32(22-6-4-3-5-7-22)31-26-13-8-23(18-27(26)44-39(31)54)42-59-37-29(21-49)57-41(35(53)38(37)60-42)58-36-28(20-48)56-40(55)34(52)33(36)51/h3-13,18,28-29,33-38,40-41,44,48-49,51-55H,14-17,19-21H2,1-2H3/b43-32+/t28-,29-,33-,34-,35-,36-,37-,38-,40-,41-/m1/s1.
What are the key properties of N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 831.68 g/mol, XLogP of -1.37, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 171641925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).