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

C25H31N5O4 — CID 54662971

IUPAC(1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1
InChIInChI=1S/C25H31N5O4/c1-28(2)13-21(32)30-20-12-29-19(7-6-17(25(29)34)15-8-10-26-11-9-15)23(30)22(18(20)14-31)24(33)27-16-4-3-5-16/h6-11,16,18,20,22-23,31H,3-5,12-14H2,1-2H3,(H,27,33)/t18-,20-,22+,23+/m0/s1
InChIKeyJTFWCNTZWISQLD-NEKRIBJYSA-N
MW465.55 g/mol
LogP0.63
Rot. Bonds6

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

(1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54662971) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54662971
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name(1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1
InChIInChI=1S/C25H31N5O4/c1-28(2)13-21(32)30-20-12-29-19(7-6-17(25(29)34)15-8-10-26-11-9-15)23(30)22(18(20)14-31)24(33)27-16-4-3-5-16/h6-11,16,18,20,22-23,31H,3-5,12-14H2,1-2H3,(H,27,33)/t18-,20-,22+,23+/m0/s1
InChIKeyJTFWCNTZWISQLD-NEKRIBJYSA-N
XLogP0.63
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-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)-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
(2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662769
(1R,9S,10S,11S)-N-cyclohexyl-12-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662115
(1R,9S,10S,11S)-N-cyclohexyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664708
(1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660751
(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661186
(1R,9S,10S,11S)-12-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663028
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663614
(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)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661964
(1S,9R,10R,11R)-N-benzyl-12-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663159
(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

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54662971) is (1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-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)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CN(C)CC(=O)N1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1.
What is the InChIKey of (1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is JTFWCNTZWISQLD-NEKRIBJYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-28(2)13-21(32)30-20-12-29-19(7-6-17(25(29)34)15-8-10-26-11-9-15)23(30)22(18(20)14-31)24(33)27-16-4-3-5-16/h6-11,16,18,20,22-23,31H,3-5,12-14H2,1-2H3,(H,27,33)/t18-,20-,22+,23+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 0.63, 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)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54662971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).