(1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide

C28H33ClN2O3 — CID 122699223

IUPAC(1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C28H33ClN2O3/c29-22-6-3-18(4-7-22)9-11-30-26(33)21-15-27-10-12-31(17-19-1-2-19)25(28(27,34)16-21)13-20-5-8-23(32)14-24(20)27/h3-8,14,19,21,25,32,34H,1-2,9-13,15-17H2,(H,30,33)/t21-,25-,27-,28-/m1/s1
InChIKeyYHIXLFWBHCBGIA-IMTSTJBXSA-N
MW481.04 g/mol
LogP3.82
Rot. Bonds6

About (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide

(1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide (PubChem CID 122699223) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
PubChem CID122699223
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name(1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C28H33ClN2O3/c29-22-6-3-18(4-7-22)9-11-30-26(33)21-15-27-10-12-31(17-19-1-2-19)25(28(27,34)16-21)13-20-5-8-23(32)14-24(20)27/h3-8,14,19,21,25,32,34H,1-2,9-13,15-17H2,(H,30,33)/t21-,25-,27-,28-/m1/s1
InChIKeyYHIXLFWBHCBGIA-IMTSTJBXSA-N
XLogP3.82
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide (CID 122699223) is (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide is O=C(NCCc1ccc(Cl)cc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1.
What is the InChIKey of (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is YHIXLFWBHCBGIA-IMTSTJBXSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c29-22-6-3-18(4-7-22)9-11-30-26(33)21-15-27-10-12-31(17-19-1-2-19)25(28(27,34)16-21)13-20-5-8-23(32)14-24(20)27/h3-8,14,19,21,25,32,34H,1-2,9-13,15-17H2,(H,30,33)/t21-,25-,27-,28-/m1/s1.
What are the key properties of (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide?
(1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 481.04 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 122699223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).