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

C35H40BN5O7 — CID 171641978

IUPACN-[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
SMILESCN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B5OC[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O5)ccc34)cc2)CC1
InChIInChI=1S/C35H40BN5O7/c1-39-14-16-41(17-15-39)19-30(43)40(2)25-11-9-24(10-12-25)37-32(22-6-4-3-5-7-22)31-26-13-8-23(18-27(26)38-35(31)45)36-47-21-29-34(48-36)33(44)28(42)20-46-29/h3-13,18,28-29,33-34,38,42,44-45H,14-17,19-21H2,1-2H3/b37-32+/t28-,29+,33+,34+/m0/s1
InChIKeyQTVQYUBIELMNOG-RRWXQNNOSA-N
MW653.55 g/mol
LogP1.48
Rot. Bonds7

About 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

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 (PubChem CID 171641978) has the molecular formula C35H40BN5O7 and a molecular weight of 653.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171641978
Molecular FormulaC35H40BN5O7
Molecular Weight653.55 g/mol
Exact Mass653.30
IUPAC NameN-[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
SMILESCN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B5OC[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O5)ccc34)cc2)CC1
InChIInChI=1S/C35H40BN5O7/c1-39-14-16-41(17-15-39)19-30(43)40(2)25-11-9-24(10-12-25)37-32(22-6-4-3-5-7-22)31-26-13-8-23(18-27(26)38-35(31)45)36-47-21-29-34(48-36)33(44)28(42)20-46-29/h3-13,18,28-29,33-34,38,42,44-45H,14-17,19-21H2,1-2H3/b37-32+/t28-,29+,33+,34+/m0/s1
InChIKeyQTVQYUBIELMNOG-RRWXQNNOSA-N
XLogP1.48
TPSA143.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.55
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137497929
N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide
CID 135622032
(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
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-[[[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
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
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-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 142421021
methyl 3-[N-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 136997043
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
2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 135492840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B5OC[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O5)ccc34)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is QTVQYUBIELMNOG-RRWXQNNOSA-N. The full InChI is InChI=1S/C35H40BN5O7/c1-39-14-16-41(17-15-39)19-30(43)40(2)25-11-9-24(10-12-25)37-32(22-6-4-3-5-7-22)31-26-13-8-23(18-27(26)38-35(31)45)36-47-21-29-34(48-36)33(44)28(42)20-46-29/h3-13,18,28-29,33-34,38,42,44-45H,14-17,19-21H2,1-2H3/b37-32+/t28-,29+,33+,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 653.55 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171641978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).