(1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

C32H37NO — CID 126502014

About (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

(1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 126502014) has the molecular formula C32H37NO and a molecular weight of 451.65 g/mol. Its IUPAC name is (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

• Compound Name: (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
• PubChem CID: 126502014
• Molecular Formula: C32H37NO
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.29
• IUPAC Name: (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
• SMILES: C[C@]12CC=C3C=C4CC[C@H](NC5CC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
• InChI: InChI=1S/C32H37NO/c1-30-15-14-25-19-24-8-9-27(33-26-10-11-26)20-31(24)16-17-32(25,34-31)29(30)13-12-28(30)23-7-6-21-4-2-3-5-22(21)18-23/h2-7,14,18-19,26-29,33H,8-13,15-17,20H2,1H3/t27-,28+,29+,30+,31+,32+/m0/s1
• InChIKey: NABWNJVBZZBGRZ-YWTMIQCDSA-N
• XLogP: 7.20
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?

The IUPAC name of (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 126502014) is (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

What is the SMILES notation for (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?

The canonical SMILES for (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is C[C@]12CC=C3C=C4CC[C@H](NC5CC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1.

What is the InChIKey of (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?

The InChIKey is NABWNJVBZZBGRZ-YWTMIQCDSA-N. The full InChI is InChI=1S/C32H37NO/c1-30-15-14-25-19-24-8-9-27(33-26-10-11-26)20-31(24)16-17-32(25,34-31)29(30)13-12-28(30)23-7-6-21-4-2-3-5-22(21)18-23/h2-7,14,18-19,26-29,33H,8-13,15-17,20H2,1H3/t27-,28+,29+,30+,31+,32+/m0/s1.

What are the key properties of (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?

(1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine has a molecular weight of 451.65 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 126502014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).