(2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine

C30H35NO — CID 162104044

About (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine

(2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine (PubChem CID 162104044) has the molecular formula C30H35NO and a molecular weight of 425.62 g/mol. Its IUPAC name is (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine.

Molecular Properties

• Compound Name: (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
• PubChem CID: 162104044
• Molecular Formula: C30H35NO
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.27
• IUPAC Name: (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
• SMILES: CN(C)[C@@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6c(c5)C=CC6)=CC[C@H]4C34CC[C@]2(C1)O4
• InChI: InChI=1S/C30H35NO/c1-28-14-13-24-18-23-9-10-25(31(2)3)19-29(23)15-16-30(24,32-29)27(28)12-11-26(28)22-8-7-20-5-4-6-21(20)17-22/h4,6-8,11,13,17-18,25,27H,5,9-10,12,14-16,19H2,1-3H3/t25-,27-,28-,29-,30?/m1/s1
• InChIKey: POXKDGHXHDGGJV-ZJZZWORSSA-N
• XLogP: 6.34
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The IUPAC name of (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine (CID 162104044) is (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine.

What is the SMILES notation for (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The canonical SMILES for (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine is CN(C)[C@@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6c(c5)C=CC6)=CC[C@H]4C34CC[C@]2(C1)O4.

What is the InChIKey of (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The InChIKey is POXKDGHXHDGGJV-ZJZZWORSSA-N. The full InChI is InChI=1S/C30H35NO/c1-28-14-13-24-18-23-9-10-25(31(2)3)19-29(23)15-16-30(24,32-29)27(28)12-11-26(28)22-8-7-20-5-4-6-21(20)17-22/h4,6-8,11,13,17-18,25,27H,5,9-10,12,14-16,19H2,1-3H3/t25-,27-,28-,29-,30?/m1/s1.

What are the key properties of (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

(2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine has a molecular weight of 425.62 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S,14R,16R)-5-(1H-inden-5-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine is sourced from PubChem (CID 162104044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).