CID 89101792

C18H21BClN5O3 — CID 89101792

IUPAC—
SMILES[B]c1cc2ncn(C/C(C[C@H]3NCCC[C@@H]3O)=N\NC(C)=O)c(=O)c2cc1Cl
InChIInChI=1S/C18H21BClN5O3/c1-10(26)23-24-11(5-16-17(27)3-2-4-21-16)8-25-9-22-15-7-13(19)14(20)6-12(15)18(25)28/h6-7,9,16-17,21,27H,2-5,8H2,1H3,(H,23,26)/b24-11-/t16-,17+/m1/s1
InChIKeyJKQHJGBHCTWPTE-ARGLMKIGSA-N
MW401.66 g/mol
LogP-0.16
Rot. Bonds5

About CID 89101792

CID 89101792 (PubChem CID 89101792) has the molecular formula C18H21BClN5O3 and a molecular weight of 401.66 g/mol.

Molecular Properties

Compound NameCID 89101792
PubChem CID89101792
Molecular FormulaC18H21BClN5O3
Molecular Weight401.66 g/mol
Exact Mass401.14
IUPAC Name—
SMILES[B]c1cc2ncn(C/C(C[C@H]3NCCC[C@@H]3O)=N\NC(C)=O)c(=O)c2cc1Cl
InChIInChI=1S/C18H21BClN5O3/c1-10(26)23-24-11(5-16-17(27)3-2-4-21-16)8-25-9-22-15-7-13(19)14(20)6-12(15)18(25)28/h6-7,9,16-17,21,27H,2-5,8H2,1H3,(H,23,26)/b24-11-/t16-,17+/m1/s1
InChIKeyJKQHJGBHCTWPTE-ARGLMKIGSA-N
XLogP-0.16
TPSA108.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.66
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 159308608
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
CID 89101793
CID 89101793
7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one
CID 46184866
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097
6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one
CID 58482362
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856595
6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 58482464
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 11208839
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158979730

Frequently Asked Questions

What is the IUPAC name of CID 89101792?
The IUPAC name of CID 89101792 (CID 89101792) is not available.
What is the SMILES notation for CID 89101792?
The canonical SMILES for CID 89101792 is [B]c1cc2ncn(C/C(C[C@H]3NCCC[C@@H]3O)=N\NC(C)=O)c(=O)c2cc1Cl.
What is the InChIKey of CID 89101792?
The InChIKey is JKQHJGBHCTWPTE-ARGLMKIGSA-N. The full InChI is InChI=1S/C18H21BClN5O3/c1-10(26)23-24-11(5-16-17(27)3-2-4-21-16)8-25-9-22-15-7-13(19)14(20)6-12(15)18(25)28/h6-7,9,16-17,21,27H,2-5,8H2,1H3,(H,23,26)/b24-11-/t16-,17+/m1/s1.
What are the key properties of CID 89101792?
CID 89101792 has a molecular weight of 401.66 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89101792 is sourced from PubChem (CID 89101792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).