CID 174089758

C21H19BN4O4 — CID 174089758

IUPAC—
SMILES[B]C1(n2c(C)nc3cc(OCc4ccccc4)cc(N)c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H19BN4O4/c1-12-24-16-10-14(30-11-13-5-3-2-4-6-13)9-15(23)18(16)19(28)26(12)21(22)8-7-17(27)25-20(21)29/h2-6,9-10H,7-8,11,23H2,1H3,(H,25,27,29)
InChIKeySUCGKNFAIIJUGH-UHFFFAOYSA-N
MW402.22 g/mol
LogP1.12
Rot. Bonds4

About CID 174089758

CID 174089758 (PubChem CID 174089758) has the molecular formula C21H19BN4O4 and a molecular weight of 402.22 g/mol.

Molecular Properties

Compound NameCID 174089758
PubChem CID174089758
Molecular FormulaC21H19BN4O4
Molecular Weight402.22 g/mol
Exact Mass402.15
IUPAC Name—
SMILES[B]C1(n2c(C)nc3cc(OCc4ccccc4)cc(N)c3c2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H19BN4O4/c1-12-24-16-10-14(30-11-13-5-3-2-4-6-13)9-15(23)18(16)19(28)26(12)21(22)8-7-17(27)25-20(21)29/h2-6,9-10H,7-8,11,23H2,1H3,(H,25,27,29)
InChIKeySUCGKNFAIIJUGH-UHFFFAOYSA-N
XLogP1.12
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 174089779
CID 174089779
(3R)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione
CID 24964387
(3S)-3-methyl-3-(2-methyl-4-oxobenzo[g]quinazolin-3-yl)piperidine-2,6-dione
CID 159755241
(3R)-3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-3-methylpiperidine-2,6-dione;(3S)-3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-3-methylpiperidine-2,6-dione;3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-3-methylpiperidine-2,6-dione;3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-3-(trideuteriomethyl)piperidine-2,6-dione
CID 158525132
benzyl 3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)-2,7-dioxoazepane-3-carboxylate
CID 166819082
benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate
CID 146356951
4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 66709648
5-(aminomethyl)-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-[5-(aminomethyl)-2-methyl-4-oxoquinazolin-3-yl]-3-methylpiperidine-2,6-dione;5-ethyl-2-methyl-3-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one;(3R)-3-(5-ethyl-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione
CID 158452820
4-amino-2-(3-benzyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166923781
benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
CID 139248273
1-[5-[(4-phenylmethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854824
2-ethyl-6-phenylmethoxyquinolin-4-amine
CID 62204129

Frequently Asked Questions

What is the IUPAC name of CID 174089758?
The IUPAC name of CID 174089758 (CID 174089758) is not available.
What is the SMILES notation for CID 174089758?
The canonical SMILES for CID 174089758 is [B]C1(n2c(C)nc3cc(OCc4ccccc4)cc(N)c3c2=O)CCC(=O)NC1=O.
What is the InChIKey of CID 174089758?
The InChIKey is SUCGKNFAIIJUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BN4O4/c1-12-24-16-10-14(30-11-13-5-3-2-4-6-13)9-15(23)18(16)19(28)26(12)21(22)8-7-17(27)25-20(21)29/h2-6,9-10H,7-8,11,23H2,1H3,(H,25,27,29).
What are the key properties of CID 174089758?
CID 174089758 has a molecular weight of 402.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089758 is sourced from PubChem (CID 174089758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).