1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C22H30N6O — CID 92608092

IUPAC1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCN1CCC[C@@H](c2ncc3c(n2)CCN(C(=O)c2n[nH]c4c2CCCCC4)C3)C1
InChIInChI=1S/C22H30N6O/c1-27-10-5-6-15(13-27)21-23-12-16-14-28(11-9-18(16)24-21)22(29)20-17-7-3-2-4-8-19(17)25-26-20/h12,15H,2-11,13-14H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyDROOMQAJANMXFF-OAHLLOKOSA-N
MW394.52 g/mol
LogP2.48
Rot. Bonds2

About 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 92608092) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID92608092
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCN1CCC[C@@H](c2ncc3c(n2)CCN(C(=O)c2n[nH]c4c2CCCCC4)C3)C1
InChIInChI=1S/C22H30N6O/c1-27-10-5-6-15(13-27)21-23-12-16-14-28(11-9-18(16)24-21)22(29)20-17-7-3-2-4-8-19(17)25-26-20/h12,15H,2-11,13-14H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyDROOMQAJANMXFF-OAHLLOKOSA-N
XLogP2.48
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2R)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92567817
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 92588116
1-[2-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-phenylpropan-1-one
CID 110241432
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
6-(cyclohexylmethyl)-2-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 110241435
6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 139007401
1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110241710
1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 110241198
[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124966908
[4-(dimethylamino)phenyl]-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 92608012
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
2-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 115039114

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 92608092) is 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CN1CCC[C@@H](c2ncc3c(n2)CCN(C(=O)c2n[nH]c4c2CCCCC4)C3)C1.
What is the InChIKey of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is DROOMQAJANMXFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30N6O/c1-27-10-5-6-15(13-27)21-23-12-16-14-28(11-9-18(16)24-21)22(29)20-17-7-3-2-4-8-19(17)25-26-20/h12,15H,2-11,13-14H2,1H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 394.52 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 92608092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).