[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine

C31H21N3 — CID 145243163

About [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine

[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine (PubChem CID 145243163) has the molecular formula C31H21N3 and a molecular weight of 435.53 g/mol. Its IUPAC name is [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine.

Molecular Properties

• Compound Name: [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine
• PubChem CID: 145243163
• Molecular Formula: C31H21N3
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.17
• IUPAC Name: [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine
• SMILES: NCn1c2ccccc2c2cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ccc21
• InChI: InChI=1S/C31H21N3/c32-18-33-27-10-4-1-7-21(27)24-15-19(13-14-28(24)33)20-16-25-22-8-2-5-11-29(22)34-30-12-6-3-9-23(30)26(17-20)31(25)34/h1-17H,18,32H2
• InChIKey: MLCRGTJICKHRQM-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 35.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine?

The IUPAC name of [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine (CID 145243163) is [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine.

What is the SMILES notation for [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine?

The canonical SMILES for [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine is NCn1c2ccccc2c2cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ccc21.

What is the InChIKey of [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine?

The InChIKey is MLCRGTJICKHRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3/c32-18-33-27-10-4-1-7-21(27)24-15-19(13-14-28(24)33)20-16-25-22-8-2-5-11-29(22)34-30-12-6-3-9-23(30)26(17-20)31(25)34/h1-17H,18,32H2.

What are the key properties of [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine?

[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine has a molecular weight of 435.53 g/mol, XLogP of 7.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-9-yl]methanamine is sourced from PubChem (CID 145243163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).