(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C23H29N5O3 — CID 175644448

IUPAC(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCOC1CCC(NC(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3ncccn3)C2)CC1
InChIInChI=1S/C23H29N5O3/c1-31-18-5-3-17(4-6-18)26-21(29)19-7-8-20-16-11-15(13-28(20)22(19)30)12-27(14-16)23-24-9-2-10-25-23/h2,7-10,15-18H,3-6,11-14H2,1H3,(H,26,29)/t15-,16+,17?,18?/m0/s1
InChIKeyCIRGOGIFZQACEF-KNXWPPODSA-N
MW423.52 g/mol
LogP1.95
Rot. Bonds4

About (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175644448) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID175644448
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCOC1CCC(NC(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3ncccn3)C2)CC1
InChIInChI=1S/C23H29N5O3/c1-31-18-5-3-17(4-6-18)26-21(29)19-7-8-20-16-11-15(13-28(20)22(19)30)12-27(14-16)23-24-9-2-10-25-23/h2,7-10,15-18H,3-6,11-14H2,1H3,(H,26,29)/t15-,16+,17?,18?/m0/s1
InChIKeyCIRGOGIFZQACEF-KNXWPPODSA-N
XLogP1.95
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663939
(1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643682
(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643841
N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide
CID 11867193
(1R,9S)-6-oxo-11-pyridin-2-yl-N-(2-pyridin-4-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641576
(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644990
(1R,9S)-6-oxo-N-(3-phenylmethoxycyclobutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670476
(1R,9S)-11-(2,5-dimethyl-1,2,4-triazol-3-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645407
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
(1R,9S)-N-[1-(furan-2-carbonyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172656748
2,6-dimethoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 110712543
(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172910457

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175644448) is (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is COC1CCC(NC(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3ncccn3)C2)CC1.
What is the InChIKey of (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is CIRGOGIFZQACEF-KNXWPPODSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-31-18-5-3-17(4-6-18)26-21(29)19-7-8-20-16-11-15(13-28(20)22(19)30)12-27(14-16)23-24-9-2-10-25-23/h2,7-10,15-18H,3-6,11-14H2,1H3,(H,26,29)/t15-,16+,17?,18?/m0/s1.
What are the key properties of (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175644448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).