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

C21H35Cl2N5O2 — CID 163340850

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;dihydrochloride
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CCC[C@@H]1NC[C@@H]3CNC[C@H]1C3)CC2.Cl.Cl
InChIInChI=1S/C21H33N5O2.2ClH/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;2*1H/t15-,16+,18-;;/m0../s1
InChIKeyADOYSMLIIIRHTI-ZTOPXDHESA-N
MW460.45 g/mol
LogP1.23
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;dihydrochloride

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 (PubChem CID 163340850) has the molecular formula C21H35Cl2N5O2 and a molecular weight of 460.45 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;dihydrochloride.

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;dihydrochloride
PubChem CID163340850
Molecular FormulaC21H35Cl2N5O2
Molecular Weight460.45 g/mol
Exact Mass459.22
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;dihydrochloride
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CCC[C@@H]1NC[C@@H]3CNC[C@H]1C3)CC2.Cl.Cl
InChIInChI=1S/C21H33N5O2.2ClH/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;2*1H/t15-,16+,18-;;/m0../s1
InChIKeyADOYSMLIIIRHTI-ZTOPXDHESA-N
XLogP1.23
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.23
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;dihydrochloride 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
2-Methyl-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 137902654
7-{4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]non-2-yl]butanoyl}-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one dihydrochloride
CID 157012764
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
(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
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride
CID 171324947
(1R,2S,8R,9S)-8-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171706976

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;dihydrochloride?
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;dihydrochloride (CID 163340850) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is Cc1nc2c(c(=O)n1C)CCN(C(=O)CCC[C@@H]1NC[C@@H]3CNC[C@H]1C3)CC2.Cl.Cl.
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;dihydrochloride?
The InChIKey is ADOYSMLIIIRHTI-ZTOPXDHESA-N. The full InChI is InChI=1S/C21H33N5O2.2ClH/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;2*1H/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;dihydrochloride?
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 has a molecular weight of 460.45 g/mol, XLogP of 1.23, 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;dihydrochloride is sourced from PubChem (CID 163340850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).