[3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol

C16H21ClN4O — CID 171107361

IUPAC[3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol
SMILESCC1Cc2c(Cl)nc3c(ncn3C3CCC(CO)C3C)c2N1
InChIInChI=1S/C16H21ClN4O/c1-8-5-11-13(19-8)14-16(20-15(11)17)21(7-18-14)12-4-3-10(6-22)9(12)2/h7-10,12,19,22H,3-6H2,1-2H3
InChIKeyVESDWUQXFSIPOH-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.02
Rot. Bonds2

About [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol

[3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol (PubChem CID 171107361) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol.

Molecular Properties

Compound Name[3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol
PubChem CID171107361
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name[3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol
SMILESCC1Cc2c(Cl)nc3c(ncn3C3CCC(CO)C3C)c2N1
InChIInChI=1S/C16H21ClN4O/c1-8-5-11-13(19-8)14-16(20-15(11)17)21(7-18-14)12-4-3-10(6-22)9(12)2/h7-10,12,19,22H,3-6H2,1-2H3
InChIKeyVESDWUQXFSIPOH-UHFFFAOYSA-N
XLogP3.02
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(R){1-[6-(4-Chloro-benzylamino)-9-isopropyl-9H-purin-2-yl]-pyrrolidin-2-yl}-methanol
CID 10431144
cis-ethyl (1R,3S)-3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate
CID 171107322
Ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate
CID 171107067
[1-[6-[(4-Chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 44353615
(1R,2S,3R,3aS,6aR)-3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-6a-(hydroxymethyl)-2,3,3a,4-tetrahydro-1H-pentalene-1,2-diol
CID 171106976
[(1R)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentyl]methanol;ethane;propane-2,2-diol;tantalum
CID 171106986
8-Chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol
CID 171107019
8-Chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene
CID 171107023
8-Chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol
CID 171107042
Ethane;ethyl 3-[5-chloro-7-(2,2-difluoroethylamino)imidazo[4,5-b]pyridin-3-yl]cyclopentane-1-carboximidate
CID 171107066
[4-(5,7-Dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol
CID 171107096
8-Chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;ethane;propane-2,2-diol
CID 171107126

Frequently Asked Questions

What is the IUPAC name of [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol?
The IUPAC name of [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol (CID 171107361) is [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol.
What is the SMILES notation for [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol?
The canonical SMILES for [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol is CC1Cc2c(Cl)nc3c(ncn3C3CCC(CO)C3C)c2N1.
What is the InChIKey of [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol?
The InChIKey is VESDWUQXFSIPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-8-5-11-13(19-8)14-16(20-15(11)17)21(7-18-14)12-4-3-10(6-22)9(12)2/h7-10,12,19,22H,3-6H2,1-2H3.
What are the key properties of [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol?
[3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol has a molecular weight of 320.82 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-5-yl)-2-methylcyclopentyl]methanol is sourced from PubChem (CID 171107361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).