CID 174023468

C29H29BN4O3 — CID 174023468

IUPAC—
SMILES[B][C@]1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCN(C)CC6)cc5)ccc2c34)CCC(=O)NC1=O
InChIInChI=1S/C29H29BN4O3/c1-32-13-15-33(16-14-32)18-20-7-5-19(6-8-20)17-21-9-10-24-26-22(21)3-2-4-23(26)27(36)34(24)29(30)12-11-25(35)31-28(29)37/h2-10H,11-18H2,1H3,(H,31,35,37)/t29-/m0/s1
InChIKeyVNKYXFLNQPZHIP-LJAQVGFWSA-N
MW492.39 g/mol
LogP2.44
Rot. Bonds5

About CID 174023468

CID 174023468 (PubChem CID 174023468) has the molecular formula C29H29BN4O3 and a molecular weight of 492.39 g/mol.

Molecular Properties

Compound NameCID 174023468
PubChem CID174023468
Molecular FormulaC29H29BN4O3
Molecular Weight492.39 g/mol
Exact Mass492.23
IUPAC Name—
SMILES[B][C@]1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCN(C)CC6)cc5)ccc2c34)CCC(=O)NC1=O
InChIInChI=1S/C29H29BN4O3/c1-32-13-15-33(16-14-32)18-20-7-5-19(6-8-20)17-21-9-10-24-26-22(21)3-2-4-23(26)27(36)34(24)29(30)12-11-25(35)31-28(29)37/h2-10H,11-18H2,1H3,(H,31,35,37)/t29-/m0/s1
InChIKeyVNKYXFLNQPZHIP-LJAQVGFWSA-N
XLogP2.44
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[6-[[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluoro-2-oxobenzo[cd]indol-1-yl]-3-methylpiperidine-2,6-dione
CID 174367657
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836481
(3S)-3-[6-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207648
(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207568
(3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one
CID 177335272
3-hydroxy-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710588
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde;3-[6-[[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2-piperidin-4-ylpropan-2-ol
CID 167539441
6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 155194678
6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 155194505
3-[6-[[4-(4,7-diazaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
CID 155194904
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102

Frequently Asked Questions

What is the IUPAC name of CID 174023468?
The IUPAC name of CID 174023468 (CID 174023468) is not available.
What is the SMILES notation for CID 174023468?
The canonical SMILES for CID 174023468 is [B][C@]1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCN(C)CC6)cc5)ccc2c34)CCC(=O)NC1=O.
What is the InChIKey of CID 174023468?
The InChIKey is VNKYXFLNQPZHIP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29BN4O3/c1-32-13-15-33(16-14-32)18-20-7-5-19(6-8-20)17-21-9-10-24-26-22(21)3-2-4-23(26)27(36)34(24)29(30)12-11-25(35)31-28(29)37/h2-10H,11-18H2,1H3,(H,31,35,37)/t29-/m0/s1.
What are the key properties of CID 174023468?
CID 174023468 has a molecular weight of 492.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174023468 is sourced from PubChem (CID 174023468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).