N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide

C28H32N2O3 — CID 102164844

About N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide

N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide (PubChem CID 102164844) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide
• PubChem CID: 102164844
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide
• SMILES: O=C(N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@@]32CCC1O2)c1ccccc1
• InChI: InChI=1S/C28H32N2O3/c31-21-9-8-20-14-25-28-11-10-24(33-28)23(29-26(32)19-4-2-1-3-5-19)16-27(28,22(20)15-21)12-13-30(25)17-18-6-7-18/h1-5,8-9,15,18,23-25,31H,6-7,10-14,16-17H2,(H,29,32)/t23-,24?,25-,27-,28+/m1/s1
• InChIKey: XRFAVQCUBSYAIS-RHNBVZJKSA-N
• XLogP: 3.79
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide?

The IUPAC name of N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide (CID 102164844) is N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide.

What is the SMILES notation for N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide?

The canonical SMILES for N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide is O=C(N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@@]32CCC1O2)c1ccccc1.

What is the InChIKey of N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide?

The InChIKey is XRFAVQCUBSYAIS-RHNBVZJKSA-N. The full InChI is InChI=1S/C28H32N2O3/c31-21-9-8-20-14-25-28-11-10-24(33-28)23(29-26(32)19-4-2-1-3-5-19)16-27(28,22(20)15-21)12-13-30(25)17-18-6-7-18/h1-5,8-9,15,18,23-25,31H,6-7,10-14,16-17H2,(H,29,32)/t23-,24?,25-,27-,28+/m1/s1.

What are the key properties of N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide?

N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide is sourced from PubChem (CID 102164844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).