N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide

C28H32N2O4 — CID 53326608

IUPACN-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide
SMILESO=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccc(O)cc1
InChIInChI=1S/C28H32N2O4/c31-21-6-3-19(4-7-21)25(33)29-17-26-9-10-28(34-26)24-13-20-5-8-22(32)14-23(20)27(28,16-26)11-12-30(24)15-18-1-2-18/h3-8,14,18,24,31-32H,1-2,9-13,15-17H2,(H,29,33)/t24-,26+,27-,28-/m1/s1
InChIKeySWUIDRZSWCFQCC-KCPYNUOSSA-N
MW460.57 g/mol
LogP3.50
Rot. Bonds5

About N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide

N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide (PubChem CID 53326608) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide
PubChem CID53326608
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide
SMILESO=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccc(O)cc1
InChIInChI=1S/C28H32N2O4/c31-21-6-3-19(4-7-21)25(33)29-17-26-9-10-28(34-26)24-13-20-5-8-22(32)14-23(20)27(28,16-26)11-12-30(24)15-18-1-2-18/h3-8,14,18,24,31-32H,1-2,9-13,15-17H2,(H,29,33)/t24-,26+,27-,28-/m1/s1
InChIKeySWUIDRZSWCFQCC-KCPYNUOSSA-N
XLogP3.50
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide?
The IUPAC name of N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide (CID 53326608) is N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide.
What is the SMILES notation for N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide?
The canonical SMILES for N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide is O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccc(O)cc1.
What is the InChIKey of N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide?
The InChIKey is SWUIDRZSWCFQCC-KCPYNUOSSA-N. The full InChI is InChI=1S/C28H32N2O4/c31-21-6-3-19(4-7-21)25(33)29-17-26-9-10-28(34-26)24-13-20-5-8-22(32)14-23(20)27(28,16-26)11-12-30(24)15-18-1-2-18/h3-8,14,18,24,31-32H,1-2,9-13,15-17H2,(H,29,33)/t24-,26+,27-,28-/m1/s1.
What are the key properties of N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide?
N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide has a molecular weight of 460.57 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9R,10S,13S)-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]-4-hydroxybenzamide is sourced from PubChem (CID 53326608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).