(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C27H28N4O5 — CID 54663876

IUPAC(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(-c5cccnc5)c4=O)[C@H]2N3C(C)=O)c1
InChIInChI=1S/C27H28N4O5/c1-16(33)31-23-14-30-22(9-8-20(27(30)35)18-6-4-10-28-13-18)25(31)24(21(23)15-32)26(34)29-12-17-5-3-7-19(11-17)36-2/h3-11,13,21,23-25,32H,12,14-15H2,1-2H3,(H,29,34)/t21-,23-,24+,25+/m0/s1
InChIKeyDWPGGQLPURGMKI-VLYJIQRVSA-N
MW488.54 g/mol
LogP1.75
Rot. Bonds6

About (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663876) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54663876
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(-c5cccnc5)c4=O)[C@H]2N3C(C)=O)c1
InChIInChI=1S/C27H28N4O5/c1-16(33)31-23-14-30-22(9-8-20(27(30)35)18-6-4-10-28-13-18)25(31)24(21(23)15-32)26(34)29-12-17-5-3-7-19(11-17)36-2/h3-11,13,21,23-25,32H,12,14-15H2,1-2H3,(H,29,34)/t21-,23-,24+,25+/m0/s1
InChIKeyDWPGGQLPURGMKI-VLYJIQRVSA-N
XLogP1.75
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-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)-12-acetyl-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662455
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663762
methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54663009
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664536
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-12-(1,3-thiazol-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663214
(1S,9R,10R,11R)-11-N-ethyl-10-(hydroxymethyl)-6-oxo-12-N-phenyl-5-pyrimidin-5-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664062
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662274
(1R,9S,10S,11S)-10-(hydroxymethyl)-11-N-(2-methoxyethyl)-6-oxo-5-phenyl-12-N-propan-2-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54663718
(1R,9S,10S,11S)-5-(3-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662445
(1R,9S,10S,11S)-12-acetyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661520
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-6-oxo-N-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660783
(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

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663876) is (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is COc1cccc(CNC(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(-c5cccnc5)c4=O)[C@H]2N3C(C)=O)c1.
What is the InChIKey of (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is DWPGGQLPURGMKI-VLYJIQRVSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-16(33)31-23-14-30-22(9-8-20(27(30)35)18-6-4-10-28-13-18)25(31)24(21(23)15-32)26(34)29-12-17-5-3-7-19(11-17)36-2/h3-11,13,21,23-25,32H,12,14-15H2,1-2H3,(H,29,34)/t21-,23-,24+,25+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).