7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C21H33N5O2 — CID 157012764

IUPAC7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CCC[C@@H]1NC[C@@H]3CNC[C@H]1C3)CC2
InChIInChI=1S/C21H33N5O2/c1-14-24-19-7-9-26(8-6-17(19)21(28)25(14)2)20(27)5-3-4-18-16-10-15(12-23-18)11-22-13-16/h15-16,18,22-23H,3-13H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyWCYPGESLYHITKC-JZXOWHBKSA-N
MW387.53 g/mol
LogP0.38
Rot. Bonds4

About 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 157012764) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID157012764
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CCC[C@@H]1NC[C@@H]3CNC[C@H]1C3)CC2
InChIInChI=1S/C21H33N5O2/c1-14-24-19-7-9-26(8-6-17(19)21(28)25(14)2)20(27)5-3-4-18-16-10-15(12-23-18)11-22-13-16/h15-16,18,22-23H,3-13H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyWCYPGESLYHITKC-JZXOWHBKSA-N
XLogP0.38
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide
CID 136233446
7-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136100599
8-[(2,4-Dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 136230014
7-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136661785
(6R)-8-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 136738152
(6S)-8-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 136738153
2-Methyl-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 137902654
6-{4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]non-2-yl]butanoyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one diacetate
CID 162638478
7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one;dihydrochloride
CID 163340850
2-ethyl-6-methyl-5-{2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]ethyl}-4(3H)-pyrimidinone
CID 166614077
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide dihydrochloride
CID 168068648
(1R,2S,8R,9S)-8-[(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168459401

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 157012764) is 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)CCC[C@@H]1NC[C@@H]3CNC[C@H]1C3)CC2.
What is the InChIKey of 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is WCYPGESLYHITKC-JZXOWHBKSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-14-24-19-7-9-26(8-6-17(19)21(28)25(14)2)20(27)5-3-4-18-16-10-15(12-23-18)11-22-13-16/h15-16,18,22-23H,3-13H2,1-2H3/t15-,16+,18-/m0/s1.
What are the key properties of 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 387.53 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 157012764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).