(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol

C27H41N3O2 — CID 167423388

About (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol

(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol (PubChem CID 167423388) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol.

Molecular Properties

• Compound Name: (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
• PubChem CID: 167423388
• Molecular Formula: C27H41N3O2
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.32
• IUPAC Name: (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
• SMILES: Oc1ccc2c(c1)[C@@]13CCN(CCN4CCCCC4)CC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
• InChI: InChI=1S/C27H41N3O2/c31-23-7-6-22-18-25-27(32)10-14-29(17-16-28-11-2-1-3-12-28)13-8-26(27,24(22)19-23)9-15-30(25)20-21-4-5-21/h6-7,19,21,25,31-32H,1-5,8-18,20H2/t25-,26+,27-/m1/s1
• InChIKey: GCDDKRMRCDQJOE-KWXIBIRDSA-N
• XLogP: 2.98
• TPSA: 50.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?

The IUPAC name of (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol (CID 167423388) is (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol.

What is the SMILES notation for (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?

The canonical SMILES for (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol is Oc1ccc2c(c1)[C@@]13CCN(CCN4CCCCC4)CC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3.

What is the InChIKey of (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?

The InChIKey is GCDDKRMRCDQJOE-KWXIBIRDSA-N. The full InChI is InChI=1S/C27H41N3O2/c31-23-7-6-22-18-25-27(32)10-14-29(17-16-28-11-2-1-3-12-28)13-8-26(27,24(22)19-23)9-15-30(25)20-21-4-5-21/h6-7,19,21,25,31-32H,1-5,8-18,20H2/t25-,26+,27-/m1/s1.

What are the key properties of (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?

(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol has a molecular weight of 439.64 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol is sourced from PubChem (CID 167423388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).