CID 163691758

C16H17ClIN4O- — CID 163691758

IUPAC—
SMILESNc1c2c(nn1C(=O)[C@@H]1CCNc3c(Cl)cccc31)CC[I-]C2
InChIInChI=1S/C16H17ClIN4O/c17-12-3-1-2-9-10(5-7-20-14(9)12)16(23)22-15(19)11-8-18-6-4-13(11)21-22/h1-3,10,20H,4-8,19H2/q-1/t10-/m1/s1
InChIKeyOQWFGUWLLHFNSF-SNVBAGLBSA-N
MW443.70 g/mol
LogP-0.50
Rot. Bonds1

About CID 163691758

CID 163691758 (PubChem CID 163691758) has the molecular formula C16H17ClIN4O- and a molecular weight of 443.70 g/mol.

Molecular Properties

Compound NameCID 163691758
PubChem CID163691758
Molecular FormulaC16H17ClIN4O-
Molecular Weight443.70 g/mol
Exact Mass443.01
IUPAC Name—
SMILESNc1c2c(nn1C(=O)[C@@H]1CCNc3c(Cl)cccc31)CC[I-]C2
InChIInChI=1S/C16H17ClIN4O/c17-12-3-1-2-9-10(5-7-20-14(9)12)16(23)22-15(19)11-8-18-6-4-13(11)21-22/h1-3,10,20H,4-8,19H2/q-1/t10-/m1/s1
InChIKeyOQWFGUWLLHFNSF-SNVBAGLBSA-N
XLogP-0.50
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.70
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-chloro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl)-(8-chloro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 159155318
[(5S)-3-amino-2-(8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]carbamic acid
CID 138708049
(8-chloro-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)-(3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl)methanone
CID 145408245
(3-amino-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl)-[8-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]methanone
CID 155330687
(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone)
CID 165105284
(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 158763929
(3-amino-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-2-yl)-(1,2,3,4-tetrahydro-1,7-naphthyridin-4-yl)methanone
CID 155330777
benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone
CID 158290056
(3-amino-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 146712742
(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(6-chloro-1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 155163383
[(6R)-3,6-diamino-4,5,6,7-tetrahydroindazol-2-yl]-(6-methyl-1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 138708019
(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone;ethane;methanol
CID 145408187

Frequently Asked Questions

What is the IUPAC name of CID 163691758?
The IUPAC name of CID 163691758 (CID 163691758) is not available.
What is the SMILES notation for CID 163691758?
The canonical SMILES for CID 163691758 is Nc1c2c(nn1C(=O)[C@@H]1CCNc3c(Cl)cccc31)CC[I-]C2.
What is the InChIKey of CID 163691758?
The InChIKey is OQWFGUWLLHFNSF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17ClIN4O/c17-12-3-1-2-9-10(5-7-20-14(9)12)16(23)22-15(19)11-8-18-6-4-13(11)21-22/h1-3,10,20H,4-8,19H2/q-1/t10-/m1/s1.
What are the key properties of CID 163691758?
CID 163691758 has a molecular weight of 443.70 g/mol, XLogP of -0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163691758 is sourced from PubChem (CID 163691758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).