(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

C27H30N4O5 — CID 54663213

IUPAC(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)c1cccnc1)N1CCOCC1
InChIInChI=1S/C27H30N4O5/c32-16-20-22-15-30-21(8-7-19(26(30)34)17-4-1-2-5-17)24(23(20)27(35)29-10-12-36-13-11-29)31(22)25(33)18-6-3-9-28-14-18/h3-4,6-9,14,20,22-24,32H,1-2,5,10-13,15-16H2/t20-,22-,23+,24+/m1/s1
InChIKeyRTAXLXNLMBNMJO-AZOUXBGGSA-N
MW490.56 g/mol
LogP1.47
Rot. Bonds4

About (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (PubChem CID 54663213) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
PubChem CID54663213
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)c1cccnc1)N1CCOCC1
InChIInChI=1S/C27H30N4O5/c32-16-20-22-15-30-21(8-7-19(26(30)34)17-4-1-2-5-17)24(23(20)27(35)29-10-12-36-13-11-29)31(22)25(33)18-6-3-9-28-14-18/h3-4,6-9,14,20,22-24,32H,1-2,5,10-13,15-16H2/t20-,22-,23+,24+/m1/s1
InChIKeyRTAXLXNLMBNMJO-AZOUXBGGSA-N
XLogP1.47
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S,10S,11S)-12-benzoyl-5-(cyclopenten-1-yl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661202
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-12-methylsulfonyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54662985
(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54664753
(1S,9R,10R,11R)-12-ethyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661622
(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661967
(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661748
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662479
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661836
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664383
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661234
(1S,9R,10R,11R)-N-cyclobutyl-5-(cyclopenten-1-yl)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664519
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54664778

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The IUPAC name of (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (CID 54663213) is (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The canonical SMILES for (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)c1cccnc1)N1CCOCC1.
What is the InChIKey of (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The InChIKey is RTAXLXNLMBNMJO-AZOUXBGGSA-N. The full InChI is InChI=1S/C27H30N4O5/c32-16-20-22-15-30-21(8-7-19(26(30)34)17-4-1-2-5-17)24(23(20)27(35)29-10-12-36-13-11-29)31(22)25(33)18-6-3-9-28-14-18/h3-4,6-9,14,20,22-24,32H,1-2,5,10-13,15-16H2/t20-,22-,23+,24+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one has a molecular weight of 490.56 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is sourced from PubChem (CID 54663213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).