(1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine

C36H42N2O — CID 126492891

About (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine

(1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine (PubChem CID 126492891) has the molecular formula C36H42N2O and a molecular weight of 518.75 g/mol. Its IUPAC name is (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine.

Molecular Properties

• Compound Name: (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine
• PubChem CID: 126492891
• Molecular Formula: C36H42N2O
• Molecular Weight: 518.75 g/mol
• Exact Mass: 518.33
• IUPAC Name: (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine
• SMILES: Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@@](N(Cc1ccccc1)Cc1ccccc1)(CO2)C3
• InChI: InChI=1S/C36H42N2O/c1-27-12-15-31-21-33-36-17-16-34(26-39-36,25-35(36,32(31)20-27)18-19-37(33)22-30-13-14-30)38(23-28-8-4-2-5-9-28)24-29-10-6-3-7-11-29/h2-12,15,20,30,33H,13-14,16-19,21-26H2,1H3/t33-,34+,35-,36-/m1/s1
• InChIKey: MTWXZKJCNACKDF-IYKITFJXSA-N
• XLogP: 6.67
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.75
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine?

The IUPAC name of (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine (CID 126492891) is (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine.

What is the SMILES notation for (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine?

The canonical SMILES for (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine is Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@@](N(Cc1ccccc1)Cc1ccccc1)(CO2)C3.

What is the InChIKey of (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine?

The InChIKey is MTWXZKJCNACKDF-IYKITFJXSA-N. The full InChI is InChI=1S/C36H42N2O/c1-27-12-15-31-21-33-36-17-16-34(26-39-36,25-35(36,32(31)20-27)18-19-37(33)22-30-13-14-30)38(23-28-8-4-2-5-9-28)24-29-10-6-3-7-11-29/h2-12,15,20,30,33H,13-14,16-19,21-26H2,1H3/t33-,34+,35-,36-/m1/s1.

What are the key properties of (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine?

(1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine has a molecular weight of 518.75 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S,13S)-N,N-dibenzyl-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-amine is sourced from PubChem (CID 126492891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).