(1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide

C32H33N3O6 — CID 131966837

IUPAC(1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
SMILESCO[C@@]12CCC(=O)[C@@H]3Oc4c(C(=O)NCCc5ccc(-c6c[nH]c(=O)[nH]c6=O)cc5)ccc5c4[C@@]31CCC(C)[C@@H]2C5
InChIInChI=1S/C32H33N3O6/c1-17-9-12-31-25-20-7-8-21(26(25)41-27(31)24(36)10-13-32(31,40-2)23(17)15-20)28(37)33-14-11-18-3-5-19(6-4-18)22-16-34-30(39)35-29(22)38/h3-8,16-17,23,27H,9-15H2,1-2H3,(H,33,37)(H2,34,35,38,39)/t17?,23-,27-,31-,32+/m0/s1
InChIKeyVQTINRXIEFFXIA-ORVAIJKUSA-N
MW555.63 g/mol
LogP3.05
Rot. Bonds6

About (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide

(1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide (PubChem CID 131966837) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide.

Molecular Properties

Compound Name(1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
PubChem CID131966837
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Name(1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
SMILESCO[C@@]12CCC(=O)[C@@H]3Oc4c(C(=O)NCCc5ccc(-c6c[nH]c(=O)[nH]c6=O)cc5)ccc5c4[C@@]31CCC(C)[C@@H]2C5
InChIInChI=1S/C32H33N3O6/c1-17-9-12-31-25-20-7-8-21(26(25)41-27(31)24(36)10-13-32(31,40-2)23(17)15-20)28(37)33-14-11-18-3-5-19(6-4-18)22-16-34-30(39)35-29(22)38/h3-8,16-17,23,27H,9-15H2,1-2H3,(H,33,37)(H2,34,35,38,39)/t17?,23-,27-,31-,32+/m0/s1
InChIKeyVQTINRXIEFFXIA-ORVAIJKUSA-N
XLogP3.05
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide with MolForge

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Related Compounds

(4R,7aR,12bS)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
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CID 89344278
4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 123330893
(4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 71150012
(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(3-oxocyclohexa-1,5-dien-1-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 122492495
(1S,4S,5S,13R,17R)-10-fluoro-17-hydroxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 149101214
(4R,4aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 53467757
(3R,4R,4aS,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 86600289
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4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
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(4-amino-10-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl) 6-phenylhexyl carbonate
CID 58206279
(4R,4aS,12bS)-9-methoxy-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68535835

Frequently Asked Questions

What is the IUPAC name of (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
The IUPAC name of (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide (CID 131966837) is (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide.
What is the SMILES notation for (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
The canonical SMILES for (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide is CO[C@@]12CCC(=O)[C@@H]3Oc4c(C(=O)NCCc5ccc(-c6c[nH]c(=O)[nH]c6=O)cc5)ccc5c4[C@@]31CCC(C)[C@@H]2C5.
What is the InChIKey of (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
The InChIKey is VQTINRXIEFFXIA-ORVAIJKUSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-17-9-12-31-25-20-7-8-21(26(25)41-27(31)24(36)10-13-32(31,40-2)23(17)15-20)28(37)33-14-11-18-3-5-19(6-4-18)22-16-34-30(39)35-29(22)38/h3-8,16-17,23,27H,9-15H2,1-2H3,(H,33,37)(H2,34,35,38,39)/t17?,23-,27-,31-,32+/m0/s1.
What are the key properties of (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
(1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,13R,17R)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-methoxy-4-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide is sourced from PubChem (CID 131966837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).