(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

C21H30ClN5O3 — CID 171706976

IUPAC(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
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N31)CC2.Cl
InChIInChI=1S/C21H29N5O3.ClH/c1-12-23-16-6-8-25(7-5-15(16)20(28)24-12)21(29)19-14-9-13(10-22-11-14)17-3-2-4-18(27)26(17)19;/h13-14,17,19,22H,2-11H2,1H3,(H,23,24,28);1H/t13-,14+,17+,19-;/m1./s1
InChIKeyXCCVLNYWRNADDZ-PNXUXGJMSA-N
MW435.96 g/mol
LogP0.42
Rot. Bonds1

About (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

(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 (PubChem CID 171706976) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171706976
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC Name(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
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N31)CC2.Cl
InChIInChI=1S/C21H29N5O3.ClH/c1-12-23-16-6-8-25(7-5-15(16)20(28)24-12)21(29)19-14-9-13(10-22-11-14)17-3-2-4-18(27)26(17)19;/h13-14,17,19,22H,2-11H2,1H3,(H,23,24,28);1H/t13-,14+,17+,19-;/m1./s1
InChIKeyXCCVLNYWRNADDZ-PNXUXGJMSA-N
XLogP0.42
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
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
(1R,2S,8S,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164696666
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
(1R,2S,8R,9S)-N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide dihydrochloride
CID 168461283
N-({(1R,2S,8R,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl}methyl)acetamide
CID 168463171
(1R,2S,8R,9S)-8-[(4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168467414
(1R,2S,8R,9S)-N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide diacetate
CID 168467546
(1R,2S,8R,9S)-8-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168471545
(1R,2S,8R,9S)-N-[(6-hydroxy-4-pyrimidinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide dihydrochloride
CID 168471814

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N31)CC2.Cl.
What is the InChIKey of (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?
The InChIKey is XCCVLNYWRNADDZ-PNXUXGJMSA-N. The full InChI is InChI=1S/C21H29N5O3.ClH/c1-12-23-16-6-8-25(7-5-15(16)20(28)24-12)21(29)19-14-9-13(10-22-11-14)17-3-2-4-18(27)26(17)19;/h13-14,17,19,22H,2-11H2,1H3,(H,23,24,28);1H/t13-,14+,17+,19-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 435.96 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171706976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).