(12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide

C25H26Cl2N2O3 — CID 144877281

IUPAC(12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide
SMILESCN1CC23Cc4ccc(O)cc4C4(C[C@H](C(=O)NCc5ccc(Cl)cc5Cl)C[C@@]4(O)[C@H]12)C3
InChIInChI=1S/C25H26Cl2N2O3/c1-29-13-23-8-14-3-5-18(30)7-19(14)24(12-23)9-16(10-25(24,32)22(23)29)21(31)28-11-15-2-4-17(26)6-20(15)27/h2-7,16,22,30,32H,8-13H2,1H3,(H,28,31)/t16-,22+,23?,24?,25+/m0/s1
InChIKeyOZIYIFDRPKUQGW-IAQJIANASA-N
MW473.40 g/mol
LogP3.65
Rot. Bonds3

About (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide

(12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide (PubChem CID 144877281) has the molecular formula C25H26Cl2N2O3 and a molecular weight of 473.40 g/mol. Its IUPAC name is (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide.

Molecular Properties

Compound Name(12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide
PubChem CID144877281
Molecular FormulaC25H26Cl2N2O3
Molecular Weight473.40 g/mol
Exact Mass472.13
IUPAC Name(12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide
SMILESCN1CC23Cc4ccc(O)cc4C4(C[C@H](C(=O)NCc5ccc(Cl)cc5Cl)C[C@@]4(O)[C@H]12)C3
InChIInChI=1S/C25H26Cl2N2O3/c1-29-13-23-8-14-3-5-18(30)7-19(14)24(12-23)9-16(10-25(24,32)22(23)29)21(31)28-11-15-2-4-17(26)6-20(15)27/h2-7,16,22,30,32H,8-13H2,1H3,(H,28,31)/t16-,22+,23?,24?,25+/m0/s1
InChIKeyOZIYIFDRPKUQGW-IAQJIANASA-N
XLogP3.65
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide with MolForge

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Related Compounds

(1S,9R,10S,12R)-N-[(2,4-dichlorophenyl)methyl]-4,10-dihydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699192
N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119263502
(1S,9R,10S,12R)-N-[(3-chlorophenyl)methyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699245
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
(3S)-N-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9244994
N-[(2,4-dichlorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 42641128
N-[(2,4-dichlorophenyl)methyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide
CID 44591952
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7927985
(3R)-N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 94705337
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896722
N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119263512
N-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 126060422

Frequently Asked Questions

What is the IUPAC name of (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide?
The IUPAC name of (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide (CID 144877281) is (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide.
What is the SMILES notation for (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide?
The canonical SMILES for (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide is CN1CC23Cc4ccc(O)cc4C4(C[C@H](C(=O)NCc5ccc(Cl)cc5Cl)C[C@@]4(O)[C@H]12)C3.
What is the InChIKey of (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide?
The InChIKey is OZIYIFDRPKUQGW-IAQJIANASA-N. The full InChI is InChI=1S/C25H26Cl2N2O3/c1-29-13-23-8-14-3-5-18(30)7-19(14)24(12-23)9-16(10-25(24,32)22(23)29)21(31)28-11-15-2-4-17(26)6-20(15)27/h2-7,16,22,30,32H,8-13H2,1H3,(H,28,31)/t16-,22+,23?,24?,25+/m0/s1.
What are the key properties of (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide?
(12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide has a molecular weight of 473.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13S,15S)-N-[(2,4-dichlorophenyl)methyl]-4,13-dihydroxy-11-methyl-11-azapentacyclo[7.7.1.01,13.02,7.09,12]heptadeca-2(7),3,5-triene-15-carboxamide is sourced from PubChem (CID 144877281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).