(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

C24H26Cl2N2O3 — CID 122699192

IUPAC(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
SMILESCN1CC[C@]23C[C@@H](C(=O)NCc4ccc(Cl)cc4Cl)C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C24H26Cl2N2O3/c1-28-7-6-23-11-16(22(30)27-13-15-2-4-17(25)9-20(15)26)12-24(23,31)21(28)8-14-3-5-18(29)10-19(14)23/h2-5,9-10,16,21,29,31H,6-8,11-13H2,1H3,(H,27,30)/t16-,21-,23-,24-/m1/s1
InChIKeyAKMIFRDHUZOURD-KMBRJESTSA-N
MW461.39 g/mol
LogP3.65
Rot. Bonds3

About (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

(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 (PubChem CID 122699192) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122699192
Molecular FormulaC24H26Cl2N2O3
Molecular Weight461.39 g/mol
Exact Mass460.13
IUPAC Name(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
SMILESCN1CC[C@]23C[C@@H](C(=O)NCc4ccc(Cl)cc4Cl)C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C24H26Cl2N2O3/c1-28-7-6-23-11-16(22(30)27-13-15-2-4-17(25)9-20(15)26)12-24(23,31)21(28)8-14-3-5-18(29)10-19(14)23/h2-5,9-10,16,21,29,31H,6-8,11-13H2,1H3,(H,27,30)/t16-,21-,23-,24-/m1/s1
InChIKeyAKMIFRDHUZOURD-KMBRJESTSA-N
XLogP3.65
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,9R,10S,12R)-16-(cyclopropylmethyl)-N-[(3,5-dihydroxyphenyl)methyl]-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699236
(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
CID 121389032
[(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]-piperidin-1-ylmethanone
CID 122699238
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-4,21-dimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262253
N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119263502
(3R)-N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 94705337
N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119263512
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC[C@]23C[C@@H](C(=O)NCc4ccc(Cl)cc4Cl)C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (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?
The InChIKey is AKMIFRDHUZOURD-KMBRJESTSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c1-28-7-6-23-11-16(22(30)27-13-15-2-4-17(25)9-20(15)26)12-24(23,31)21(28)8-14-3-5-18(29)10-19(14)23/h2-5,9-10,16,21,29,31H,6-8,11-13H2,1H3,(H,27,30)/t16-,21-,23-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.39 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 (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 is sourced from PubChem (CID 122699192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).