(3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C27H37N5 — CID 156511272

IUPAC(3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1nn(C)cc1-c1ccc(NC2C[C@@H]3CN(CC45CC=C(CC(C)C4)C5)C[C@@H]3C2)nc1
InChIInChI=1S/C27H37N5/c1-18-8-20-6-7-27(11-18,12-20)17-32-14-22-9-24(10-23(22)15-32)29-26-5-4-21(13-28-26)25-16-31(3)30-19(25)2/h4-6,13,16,18,22-24H,7-12,14-15,17H2,1-3H3,(H,28,29)/t18?,22-,23+,24?,27?
InChIKeyMJDMCPFTYYWHKN-HSZHNZKPSA-N
MW431.63 g/mol
LogP5.05
Rot. Bonds5

About (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156511272) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156511272
Molecular FormulaC27H37N5
Molecular Weight431.63 g/mol
Exact Mass431.30
IUPAC Name(3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1nn(C)cc1-c1ccc(NC2C[C@@H]3CN(CC45CC=C(CC(C)C4)C5)C[C@@H]3C2)nc1
InChIInChI=1S/C27H37N5/c1-18-8-20-6-7-27(11-18,12-20)17-32-14-22-9-24(10-23(22)15-32)29-26-5-4-21(13-28-26)25-16-31(3)30-19(25)2/h4-6,13,16,18,22-24H,7-12,14-15,17H2,1-3H3,(H,28,29)/t18?,22-,23+,24?,27?
InChIKeyMJDMCPFTYYWHKN-HSZHNZKPSA-N
XLogP5.05
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156511272) is (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cc1nn(C)cc1-c1ccc(NC2C[C@@H]3CN(CC45CC=C(CC(C)C4)C5)C[C@@H]3C2)nc1.
What is the InChIKey of (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is MJDMCPFTYYWHKN-HSZHNZKPSA-N. The full InChI is InChI=1S/C27H37N5/c1-18-8-20-6-7-27(11-18,12-20)17-32-14-22-9-24(10-23(22)15-32)29-26-5-4-21(13-28-26)25-16-31(3)30-19(25)2/h4-6,13,16,18,22-24H,7-12,14-15,17H2,1-3H3,(H,28,29)/t18?,22-,23+,24?,27?.
What are the key properties of (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 431.63 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[5-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156511272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).