CID 172735905

C27H31N5NaO3 — CID 172735905

IUPAC—
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CCC(=O)N1CCC(O)CC1.[Na]
InChIInChI=1S/C27H31N5O3.Na/c1-18-15-20(8-7-19(18)9-10-25(34)31-13-11-22(33)12-14-31)27(35)32-17-21-16-28-30(2)26(21)29-23-5-3-4-6-24(23)32;/h3-8,15-16,22,29,33H,9-14,17H2,1-2H3;
InChIKeyIKWCSYHUGCUQTI-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.17
Rot. Bonds4

About CID 172735905

CID 172735905 (PubChem CID 172735905) has the molecular formula C27H31N5NaO3 and a molecular weight of 496.57 g/mol.

Molecular Properties

Compound NameCID 172735905
PubChem CID172735905
Molecular FormulaC27H31N5NaO3
Molecular Weight496.57 g/mol
Exact Mass496.23
IUPAC Name—
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CCC(=O)N1CCC(O)CC1.[Na]
InChIInChI=1S/C27H31N5O3.Na/c1-18-15-20(8-7-19(18)9-10-25(34)31-13-11-22(33)12-14-31)27(35)32-17-21-16-28-30(2)26(21)29-23-5-3-4-6-24(23)32;/h3-8,15-16,22,29,33H,9-14,17H2,1-2H3;
InChIKeyIKWCSYHUGCUQTI-UHFFFAOYSA-N
XLogP3.17
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze CID 172735905 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

1-[4-(cyclohexylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736060
1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736052
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135735998
4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine
CID 173174212
4-(2-aminoethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135532918
(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 135916069
4-(1H-imidazol-2-ylmethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135514652
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate
CID 135474476
CID 156588583
CID 156588583
(4-ethylphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293802
(4-chlorophenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293861
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl benzoate
CID 135475402

Frequently Asked Questions

What is the IUPAC name of CID 172735905?
The IUPAC name of CID 172735905 (CID 172735905) is not available.
What is the SMILES notation for CID 172735905?
The canonical SMILES for CID 172735905 is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CCC(=O)N1CCC(O)CC1.[Na].
What is the InChIKey of CID 172735905?
The InChIKey is IKWCSYHUGCUQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.Na/c1-18-15-20(8-7-19(18)9-10-25(34)31-13-11-22(33)12-14-31)27(35)32-17-21-16-28-30(2)26(21)29-23-5-3-4-6-24(23)32;/h3-8,15-16,22,29,33H,9-14,17H2,1-2H3;.
What are the key properties of CID 172735905?
CID 172735905 has a molecular weight of 496.57 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172735905 is sourced from PubChem (CID 172735905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).