12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

C20H20ClN7 — CID 11315381

IUPAC12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CC[C@H](N)C3)nc2n2cncc12
InChIInChI=1S/C20H20ClN7/c1-12-3-2-4-14(21)18(12)26-19-16-9-23-11-28(16)20-15(24-19)5-6-17(25-20)27-8-7-13(22)10-27/h2-6,9,11,13H,7-8,10,22H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyNNGYALDRCGUUJY-ZDUSSCGKSA-N
MW393.88 g/mol
LogP3.52
Rot. Bonds3

About 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (PubChem CID 11315381) has the molecular formula C20H20ClN7 and a molecular weight of 393.88 g/mol. Its IUPAC name is 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.

Molecular Properties

Compound Name12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
PubChem CID11315381
Molecular FormulaC20H20ClN7
Molecular Weight393.88 g/mol
Exact Mass393.15
IUPAC Name12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CC[C@H](N)C3)nc2n2cncc12
InChIInChI=1S/C20H20ClN7/c1-12-3-2-4-14(21)18(12)26-19-16-9-23-11-28(16)20-15(24-19)5-6-17(25-20)27-8-7-13(22)10-27/h2-6,9,11,13H,7-8,10,22H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyNNGYALDRCGUUJY-ZDUSSCGKSA-N
XLogP3.52
TPSA84.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The IUPAC name of 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (CID 11315381) is 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.
What is the SMILES notation for 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The canonical SMILES for 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is Cc1cccc(Cl)c1Nc1nc2ccc(N3CC[C@H](N)C3)nc2n2cncc12.
What is the InChIKey of 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The InChIKey is NNGYALDRCGUUJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN7/c1-12-3-2-4-14(21)18(12)26-19-16-9-23-11-28(16)20-15(24-19)5-6-17(25-20)27-8-7-13(22)10-27/h2-6,9,11,13H,7-8,10,22H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine has a molecular weight of 393.88 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is sourced from PubChem (CID 11315381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).