N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide

C28H32N2O3 — CID 44562707

IUPACN-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
SMILESO=C(NC[C@]12CC[C@@]3(O1)[C@@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1
InChIInChI=1S/C28H32N2O3/c31-22-9-8-21-14-24-28-11-10-26(33-28,18-29-25(32)20-4-2-1-3-5-20)17-27(28,23(21)15-22)12-13-30(24)16-19-6-7-19/h1-5,8-9,15,19,24,31H,6-7,10-14,16-18H2,(H,29,32)/t24-,26+,27+,28+/m0/s1
InChIKeyXFDJCAOJNOATOO-DQFDVREHSA-N
MW444.58 g/mol
LogP3.79
Rot. Bonds5

About N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide

N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide (PubChem CID 44562707) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
PubChem CID44562707
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC NameN-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
SMILESO=C(NC[C@]12CC[C@@]3(O1)[C@@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1
InChIInChI=1S/C28H32N2O3/c31-22-9-8-21-14-24-28-11-10-26(33-28,18-29-25(32)20-4-2-1-3-5-20)17-27(28,23(21)15-22)12-13-30(24)16-19-6-7-19/h1-5,8-9,15,19,24,31H,6-7,10-14,16-18H2,(H,29,32)/t24-,26+,27+,28+/m0/s1
InChIKeyXFDJCAOJNOATOO-DQFDVREHSA-N
XLogP3.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
The IUPAC name of N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide (CID 44562707) is N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide.
What is the SMILES notation for N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
The canonical SMILES for N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide is O=C(NC[C@]12CC[C@@]3(O1)[C@@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1.
What is the InChIKey of N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
The InChIKey is XFDJCAOJNOATOO-DQFDVREHSA-N. The full InChI is InChI=1S/C28H32N2O3/c31-22-9-8-21-14-24-28-11-10-26(33-28,18-29-25(32)20-4-2-1-3-5-20)17-27(28,23(21)15-22)12-13-30(24)16-19-6-7-19/h1-5,8-9,15,19,24,31H,6-7,10-14,16-18H2,(H,29,32)/t24-,26+,27+,28+/m0/s1.
What are the key properties of N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide?
N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9S,10S,13R)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide is sourced from PubChem (CID 44562707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).