[(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid

C21H21N5O3 — CID 67363247

IUPAC[(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid
SMILESCOc1ccc(-c2nc([C@@H]3CC[C@H](NC(=O)O)C3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C21H21N5O3/c1-29-15-6-3-12(4-7-15)18-17-11-23-19-16(8-9-22-19)26(17)20(25-18)13-2-5-14(10-13)24-21(27)28/h3-4,6-9,11,13-14,22,24H,2,5,10H2,1H3,(H,27,28)/t13-,14+/m1/s1
InChIKeyOFNCTGCGZZTSBK-KGLIPLIRSA-N
MW391.43 g/mol
LogP3.79
Rot. Bonds4

About [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid

[(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid (PubChem CID 67363247) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid
PubChem CID67363247
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid
SMILESCOc1ccc(-c2nc([C@@H]3CC[C@H](NC(=O)O)C3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C21H21N5O3/c1-29-15-6-3-12(4-7-15)18-17-11-23-19-16(8-9-22-19)26(17)20(25-18)13-2-5-14(10-13)24-21(27)28/h3-4,6-9,11,13-14,22,24H,2,5,10H2,1H3,(H,27,28)/t13-,14+/m1/s1
InChIKeyOFNCTGCGZZTSBK-KGLIPLIRSA-N
XLogP3.79
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid with MolForge

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Related Compounds

cis-(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexan-1-amine
CID 67361336
4-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)-N,N-dimethylbenzamide
CID 58382047
1-[(2R,4R)-2-[10-(3,4-dimethoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-hydroxypyrrolidin-1-yl]ethanone
CID 86296256
12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58382208
tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate
CID 140565771
10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58382321
1-[(2R,4R)-4-hydroxy-2-[10-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
CID 85472455
2-methoxy-5-(12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)benzoic acid
CID 67360690
10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 67363526
12-cyclohexyl-10-(1-methylindol-5-yl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58382489
2-[4-[12-[2-(aminomethyl)cyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
CID 123311366
[(1S,3R)-3-[4-(5-methoxy-1-methylindol-3-yl)-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid
CID 67361652

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid?
The IUPAC name of [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid (CID 67363247) is [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid.
What is the SMILES notation for [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid?
The canonical SMILES for [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid is COc1ccc(-c2nc([C@@H]3CC[C@H](NC(=O)O)C3)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid?
The InChIKey is OFNCTGCGZZTSBK-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-29-15-6-3-12(4-7-15)18-17-11-23-19-16(8-9-22-19)26(17)20(25-18)13-2-5-14(10-13)24-21(27)28/h3-4,6-9,11,13-14,22,24H,2,5,10H2,1H3,(H,27,28)/t13-,14+/m1/s1.
What are the key properties of [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid?
[(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid has a molecular weight of 391.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamic acid is sourced from PubChem (CID 67363247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).