13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

C33H27N3 — CID 70886309

About 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (PubChem CID 70886309) has the molecular formula C33H27N3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
• PubChem CID: 70886309
• Molecular Formula: C33H27N3
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.22
• IUPAC Name: 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
• SMILES: Cc1cccc(N(c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)c2ccccn2)c1
• InChI: InChI=1S/C33H27N3/c1-22-10-8-11-23(20-22)35(31-16-6-7-19-34-31)24-17-18-29-26(21-24)25-12-9-14-28-32(25)36(29)30-15-5-4-13-27(30)33(28,2)3/h4-21H,1-3H3
• InChIKey: PIQOFRUBFCDNJZ-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The IUPAC name of 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (CID 70886309) is 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.

What is the SMILES notation for 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The canonical SMILES for 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is Cc1cccc(N(c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)c2ccccn2)c1.

What is the InChIKey of 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

The InChIKey is PIQOFRUBFCDNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3/c1-22-10-8-11-23(20-22)35(31-16-6-7-19-34-31)24-17-18-29-26(21-24)25-12-9-14-28-32(25)36(29)30-15-5-4-13-27(30)33(28,2)3/h4-21H,1-3H3.

What are the key properties of 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?

13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine has a molecular weight of 465.60 g/mol, XLogP of 8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is sourced from PubChem (CID 70886309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).