methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

C20H26N2O4 — CID 54664326

IUPACmethyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CC1
InChIInChI=1S/C20H26N2O4/c1-3-4-13-7-8-15-18-17(20(25)26-2)14(11-23)16(10-22(15)19(13)24)21(18)9-12-5-6-12/h3-4,7-8,12,14,16-18,23H,5-6,9-11H2,1-2H3/b4-3-/t14-,16-,17+,18+/m1/s1
InChIKeyUNSDDOOCCMHFGY-IHRSFPIDSA-N
MW358.44 g/mol
LogP1.43
Rot. Bonds5

About methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (PubChem CID 54664326) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
PubChem CID54664326
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CC1
InChIInChI=1S/C20H26N2O4/c1-3-4-13-7-8-15-18-17(20(25)26-2)14(11-23)16(10-22(15)19(13)24)21(18)9-12-5-6-12/h3-4,7-8,12,14,16-18,23H,5-6,9-11H2,1-2H3/b4-3-/t14-,16-,17+,18+/m1/s1
InChIKeyUNSDDOOCCMHFGY-IHRSFPIDSA-N
XLogP1.43
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate with MolForge

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Related Compounds

(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-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)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662340
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661539
methyl (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664342
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663067
(1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661397
(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
(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663999
(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
methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661162
methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661163
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-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)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661256
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664317

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The IUPAC name of methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (CID 54664326) is methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.
What is the SMILES notation for methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The canonical SMILES for methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CC1.
What is the InChIKey of methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The InChIKey is UNSDDOOCCMHFGY-IHRSFPIDSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-4-13-7-8-15-18-17(20(25)26-2)14(11-23)16(10-22(15)19(13)24)21(18)9-12-5-6-12/h3-4,7-8,12,14,16-18,23H,5-6,9-11H2,1-2H3/b4-3-/t14-,16-,17+,18+/m1/s1.
What are the key properties of methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is sourced from PubChem (CID 54664326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).