(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C24H30N4O3 — CID 54662326

IUPAC(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccn3)[C@H]2N1CCC
InChIInChI=1S/C24H30N4O3/c1-3-7-16-9-10-19-22-21(23(30)26-13-17-8-5-6-11-25-17)18(15-29)20(27(22)12-4-2)14-28(19)24(16)31/h3,5-11,18,20-22,29H,4,12-15H2,1-2H3,(H,26,30)/b7-3-/t18-,20-,21+,22+/m1/s1
InChIKeyIAVODRTWOPFHQD-JQCMWGLASA-N
MW422.53 g/mol
LogP1.97
Rot. Bonds7

About (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54662326) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54662326
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccn3)[C@H]2N1CCC
InChIInChI=1S/C24H30N4O3/c1-3-7-16-9-10-19-22-21(23(30)26-13-17-8-5-6-11-25-17)18(15-29)20(27(22)12-4-2)14-28(19)24(16)31/h3,5-11,18,20-22,29H,4,12-15H2,1-2H3,(H,26,30)/b7-3-/t18-,20-,21+,22+/m1/s1
InChIKeyIAVODRTWOPFHQD-JQCMWGLASA-N
XLogP1.97
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 139032088
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661298
(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661426
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 139031986
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662102
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661825
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-12-(1,3-thiazol-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664041
(1R,9S,10S,11S)-12-ethyl-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-12-ethyl-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663681
(1S,9R,10R,11R)-12-ethyl-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663679
(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662361
(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663508
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663468

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54662326) is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccn3)[C@H]2N1CCC.
What is the InChIKey of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is IAVODRTWOPFHQD-JQCMWGLASA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-7-16-9-10-19-22-21(23(30)26-13-17-8-5-6-11-25-17)18(15-29)20(27(22)12-4-2)14-28(19)24(16)31/h3,5-11,18,20-22,29H,4,12-15H2,1-2H3,(H,26,30)/b7-3-/t18-,20-,21+,22+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54662326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).