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

C34H38BN5O8 — CID 171642060

IUPACN-[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
SMILESCN1CCN(CC(=O)Nc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B5O[C@@H]6[C@@H](CO)O[C@@](O)(CO)[C@H]6O5)ccc34)cc2)CC1
InChIInChI=1S/C34H38BN5O8/c1-39-13-15-40(16-14-39)18-28(43)36-23-8-10-24(11-9-23)37-30(21-5-3-2-4-6-21)29-25-12-7-22(17-26(25)38-33(29)44)35-47-31-27(19-41)46-34(45,20-42)32(31)48-35/h2-12,17,27,31-32,38,41-42,44-45H,13-16,18-20H2,1H3,(H,36,43)/b37-30+/t27-,31-,32+,34+/m1/s1
InChIKeyNSSHUYWJIMUKTL-MPXJTPHISA-N
MW655.52 g/mol
LogP0.78
Rot. Bonds9

About 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

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 (PubChem CID 171642060) has the molecular formula C34H38BN5O8 and a molecular weight of 655.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171642060
Molecular FormulaC34H38BN5O8
Molecular Weight655.52 g/mol
Exact Mass655.28
IUPAC NameN-[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
SMILESCN1CCN(CC(=O)Nc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B5O[C@@H]6[C@@H](CO)O[C@@](O)(CO)[C@H]6O5)ccc34)cc2)CC1
InChIInChI=1S/C34H38BN5O8/c1-39-13-15-40(16-14-39)18-28(43)36-23-8-10-24(11-9-23)37-30(21-5-3-2-4-6-21)29-25-12-7-22(17-26(25)38-33(29)44)35-47-31-27(19-41)46-34(45,20-42)32(31)48-35/h2-12,17,27,31-32,38,41-42,44-45H,13-16,18-20H2,1H3,(H,36,43)/b37-30+/t27-,31-,32+,34+/m1/s1
InChIKeyNSSHUYWJIMUKTL-MPXJTPHISA-N
XLogP0.78
TPSA172.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.52
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548
[2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid
CID 171641930
methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137196780
2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 135492840
cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 136600557
phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137497929
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
1-ethyl-3-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]urea
CID 135423060
ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 171391929
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
CID 137469705
2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid
CID 150318327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CC(=O)Nc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B5O[C@@H]6[C@@H](CO)O[C@@](O)(CO)[C@H]6O5)ccc34)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is NSSHUYWJIMUKTL-MPXJTPHISA-N. The full InChI is InChI=1S/C34H38BN5O8/c1-39-13-15-40(16-14-39)18-28(43)36-23-8-10-24(11-9-23)37-30(21-5-3-2-4-6-21)29-25-12-7-22(17-26(25)38-33(29)44)35-47-31-27(19-41)46-34(45,20-42)32(31)48-35/h2-12,17,27,31-32,38,41-42,44-45H,13-16,18-20H2,1H3,(H,36,43)/b37-30+/t27-,31-,32+,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 655.52 g/mol, XLogP of 0.78, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171642060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).