CID 89199696

C30H39BN6O4 — CID 89199696

IUPAC—
SMILES[B]c1cc(C(=O)NCC(=O)N2CCC(N3CCc4cc(OC)ccc4NC3=O)CC2)cc(CN2CCCCC2)c1N
InChIInChI=1S/C30H39BN6O4/c1-41-24-5-6-26-20(16-24)7-14-37(30(40)34-26)23-8-12-36(13-9-23)27(38)18-33-29(39)21-15-22(28(32)25(31)17-21)19-35-10-3-2-4-11-35/h5-6,15-17,23H,2-4,7-14,18-19,32H2,1H3,(H,33,39)(H,34,40)
InChIKeyQBODMVUYURPPLC-UHFFFAOYSA-N
MW558.49 g/mol
LogP1.87
Rot. Bonds7

About CID 89199696

CID 89199696 (PubChem CID 89199696) has the molecular formula C30H39BN6O4 and a molecular weight of 558.49 g/mol.

Molecular Properties

Compound NameCID 89199696
PubChem CID89199696
Molecular FormulaC30H39BN6O4
Molecular Weight558.49 g/mol
Exact Mass558.31
IUPAC Name—
SMILES[B]c1cc(C(=O)NCC(=O)N2CCC(N3CCc4cc(OC)ccc4NC3=O)CC2)cc(CN2CCCCC2)c1N
InChIInChI=1S/C30H39BN6O4/c1-41-24-5-6-26-20(16-24)7-14-37(30(40)34-26)23-8-12-36(13-9-23)27(38)18-33-29(39)21-15-22(28(32)25(31)17-21)19-35-10-3-2-4-11-35/h5-6,15-17,23H,2-4,7-14,18-19,32H2,1H3,(H,33,39)(H,34,40)
InChIKeyQBODMVUYURPPLC-UHFFFAOYSA-N
XLogP1.87
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylpiperidine-1-carbonyl)-5-fluoro-N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 71025514
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide
CID 143776123
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 71025552
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-N,7-dimethyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 25227048
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-N,4-dimethyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 71025555
N-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55347503
N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethoxybenzamide
CID 26500774
N-[2-[5-(2-chloro-3-methoxyphenyl)-3-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]propyl]-2-methylpropanamide
CID 134261821
methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 143776124
5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione
CID 121445951
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide
CID 71055661
methyl 5-cyano-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-2-carboxylate
CID 67337337

Frequently Asked Questions

What is the IUPAC name of CID 89199696?
The IUPAC name of CID 89199696 (CID 89199696) is not available.
What is the SMILES notation for CID 89199696?
The canonical SMILES for CID 89199696 is [B]c1cc(C(=O)NCC(=O)N2CCC(N3CCc4cc(OC)ccc4NC3=O)CC2)cc(CN2CCCCC2)c1N.
What is the InChIKey of CID 89199696?
The InChIKey is QBODMVUYURPPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BN6O4/c1-41-24-5-6-26-20(16-24)7-14-37(30(40)34-26)23-8-12-36(13-9-23)27(38)18-33-29(39)21-15-22(28(32)25(31)17-21)19-35-10-3-2-4-11-35/h5-6,15-17,23H,2-4,7-14,18-19,32H2,1H3,(H,33,39)(H,34,40).
What are the key properties of CID 89199696?
CID 89199696 has a molecular weight of 558.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89199696 is sourced from PubChem (CID 89199696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).