CID 171543822

C27H29N4O2Sn — CID 171543822

IUPAC—
SMILESCOc1cccc(-c2nc([C@H]3CCC[Sn]3C(=O)Nc3ccc(N(C)C)cc3)n3ccccc23)c1
InChIInChI=1S/C18H18N2O.C9H11N2O.Sn/c1-3-4-11-17-19-18(16-10-5-6-12-20(16)17)14-8-7-9-15(13-14)21-2;1-11(2)9-5-3-8(4-6-9)10-7-12;/h5-13H,1,3-4H2,2H3;3-6H,1-2H3,(H,10,12);
InChIKeyBVSRIKFCWOTULJ-UHFFFAOYSA-N
MW560.27 g/mol
LogP5.80
Rot. Bonds6

About CID 171543822

CID 171543822 (PubChem CID 171543822) has the molecular formula C27H29N4O2Sn and a molecular weight of 560.27 g/mol.

Molecular Properties

Compound NameCID 171543822
PubChem CID171543822
Molecular FormulaC27H29N4O2Sn
Molecular Weight560.27 g/mol
Exact Mass561.13
IUPAC Name—
SMILESCOc1cccc(-c2nc([C@H]3CCC[Sn]3C(=O)Nc3ccc(N(C)C)cc3)n3ccccc23)c1
InChIInChI=1S/C18H18N2O.C9H11N2O.Sn/c1-3-4-11-17-19-18(16-10-5-6-12-20(16)17)14-8-7-9-15(13-14)21-2;1-11(2)9-5-3-8(4-6-9)10-7-12;/h5-13H,1,3-4H2,2H3;3-6H,1-2H3,(H,10,12);
InChIKeyBVSRIKFCWOTULJ-UHFFFAOYSA-N
XLogP5.80
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.27
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[4-(diethylamino)phenyl]-3-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carboxamide
CID 171544152
(3R)-3-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
CID 171544137
methyl 4-[[3-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbonyl]amino]benzoate
CID 24811128
(3R)-N-[2-(dimethylamino)phenyl]-3-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carboxamide
CID 171544276
(3R)-3-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 171543881
3-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide
CID 24812413
(3R)-N-[3-(dimethylcarbamoyl)phenyl]-3-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carboxamide
CID 171544104
N-[4-(dimethylamino)phenyl]-3-(1-phenylimidazo[1,5-a]pyridin-3-yl)piperidine-1-carboxamide
CID 171544164
(1-carbamoylcyclohexyl) 4-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carboxylate
CID 91419231
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carboxamide
CID 24812218
(3R)-N-[4-(dimethylamino)phenyl]-3-[1-(4-phenylphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carboxamide
CID 171544249
(3R)-N-(2-methoxyphenyl)-3-[1-(3-methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carboxamide
CID 171543886

Frequently Asked Questions

What is the IUPAC name of CID 171543822?
The IUPAC name of CID 171543822 (CID 171543822) is not available.
What is the SMILES notation for CID 171543822?
The canonical SMILES for CID 171543822 is COc1cccc(-c2nc([C@H]3CCC[Sn]3C(=O)Nc3ccc(N(C)C)cc3)n3ccccc23)c1.
What is the InChIKey of CID 171543822?
The InChIKey is BVSRIKFCWOTULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O.C9H11N2O.Sn/c1-3-4-11-17-19-18(16-10-5-6-12-20(16)17)14-8-7-9-15(13-14)21-2;1-11(2)9-5-3-8(4-6-9)10-7-12;/h5-13H,1,3-4H2,2H3;3-6H,1-2H3,(H,10,12);.
What are the key properties of CID 171543822?
CID 171543822 has a molecular weight of 560.27 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171543822 is sourced from PubChem (CID 171543822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).