[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid

C15H17N5O2 — CID 140566227

IUPAC[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NC(=O)O)C1
InChIInChI=1S/C15H17N5O2/c1-8-18-12-7-17-14-11(4-5-16-14)13(12)20(8)10-3-2-9(6-10)19-15(21)22/h4-5,7,9-10,19H,2-3,6H2,1H3,(H,16,17)(H,21,22)/t9-,10-/m0/s1
InChIKeyPOISZTKPVQEIKS-UWVGGRQHSA-N
MW299.33 g/mol
LogP2.58
Rot. Bonds2

About [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid

[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid (PubChem CID 140566227) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
PubChem CID140566227
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NC(=O)O)C1
InChIInChI=1S/C15H17N5O2/c1-8-18-12-7-17-14-11(4-5-16-14)13(12)20(8)10-3-2-9(6-10)19-15(21)22/h4-5,7,9-10,19H,2-3,6H2,1H3,(H,16,17)(H,21,22)/t9-,10-/m0/s1
InChIKeyPOISZTKPVQEIKS-UWVGGRQHSA-N
XLogP2.58
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
3-(4,4-difluorocyclohexyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395434
4-methyl-3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 144507245
3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395338
N-[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]acetamide
CID 57406279
4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine
CID 67343208
cyclopropylmethyl N-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
CID 58395407
3-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 157188650
4-[3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-1-yl]butanenitrile
CID 174355321
(1R)-1-[3-[4-(1,2,4-triazol-4-yl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229526

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid?
The IUPAC name of [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid (CID 140566227) is [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid.
What is the SMILES notation for [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid?
The canonical SMILES for [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid is Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NC(=O)O)C1.
What is the InChIKey of [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid?
The InChIKey is POISZTKPVQEIKS-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-8-18-12-7-17-14-11(4-5-16-14)13(12)20(8)10-3-2-9(6-10)19-15(21)22/h4-5,7,9-10,19H,2-3,6H2,1H3,(H,16,17)(H,21,22)/t9-,10-/m0/s1.
What are the key properties of [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid?
[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid has a molecular weight of 299.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid is sourced from PubChem (CID 140566227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).