(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

C24H32N2O4 — CID 139326269

IUPAC(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESCC(C)(C1CCC1)N1CCC23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C24H32N2O4/c1-22(2,15-4-3-5-15)26-11-10-23-13-16(27)8-9-24(23,30)18(26)12-14-6-7-17(21(25)29)20(28)19(14)23/h6-7,15,18,28,30H,3-5,8-13H2,1-2H3,(H2,25,29)/t18-,23?,24-/m1/s1
InChIKeyQNHHEYWATMYVEZ-ZNKGAOKSSA-N
MW412.53 g/mol
LogP2.42
Rot. Bonds3

About (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (PubChem CID 139326269) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
PubChem CID139326269
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESCC(C)(C1CCC1)N1CCC23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C24H32N2O4/c1-22(2,15-4-3-5-15)26-11-10-23-13-16(27)8-9-24(23,30)18(26)12-14-6-7-17(21(25)29)20(28)19(14)23/h6-7,15,18,28,30H,3-5,8-13H2,1-2H3,(H2,25,29)/t18-,23?,24-/m1/s1
InChIKeyQNHHEYWATMYVEZ-ZNKGAOKSSA-N
XLogP2.42
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9R,10S)-3,10-dihydroxy-13-oxo-17-[(2S)-pentan-2-yl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 129151392
(9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbothioamide
CID 137308081
(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159835418
(1R,9R,10S)-3,10-dihydroxy-17,17-dimethyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159492358
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56846972
(9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291602
(1R,9R,10S)-13-amino-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 177026856
3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 58646533
(1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 171379049
[(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium
CID 88950247
bis((4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide);(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-(3-methylbut-2-enyl)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-13-oxo-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 159798200
(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 118895127

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (CID 139326269) is (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is CC(C)(C1CCC1)N1CCC23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.
What is the InChIKey of (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is QNHHEYWATMYVEZ-ZNKGAOKSSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-22(2,15-4-3-5-15)26-11-10-23-13-16(27)8-9-24(23,30)18(26)12-14-6-7-17(21(25)29)20(28)19(14)23/h6-7,15,18,28,30H,3-5,8-13H2,1-2H3,(H2,25,29)/t18-,23?,24-/m1/s1.
What are the key properties of (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 139326269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).