[(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone

C17H27N5O — CID 95713857

IUPAC[(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
SMILESCc1cc2n(n1)CCCN(C(=O)[C@@H]1CC3(CCNCC3)CN1)C2
InChIInChI=1S/C17H27N5O/c1-13-9-14-11-21(7-2-8-22(14)20-13)16(23)15-10-17(12-19-15)3-5-18-6-4-17/h9,15,18-19H,2-8,10-12H2,1H3/t15-/m0/s1
InChIKeyVMRIWGDCTTXIQE-HNNXBMFYSA-N
MW317.44 g/mol
LogP0.66
Rot. Bonds1

About [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone

[(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone (PubChem CID 95713857) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
PubChem CID95713857
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name[(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
SMILESCc1cc2n(n1)CCCN(C(=O)[C@@H]1CC3(CCNCC3)CN1)C2
InChIInChI=1S/C17H27N5O/c1-13-9-14-11-21(7-2-8-22(14)20-13)16(23)15-10-17(12-19-15)3-5-18-6-4-17/h9,15,18-19H,2-8,10-12H2,1H3/t15-/m0/s1
InChIKeyVMRIWGDCTTXIQE-HNNXBMFYSA-N
XLogP0.66
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone with MolForge

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Related Compounds

[(3R)-2,8-diazaspiro[4.5]decan-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 95729563
[(3S)-2,8-diazaspiro[4.5]decan-3-yl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95725520
2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56905339
4-[(3R)-2,8-diazaspiro[4.5]decane-3-carbonyl]-1-(3-methoxyphenyl)piperazin-2-one
CID 95722186
2,8-diazaspiro[4.5]decan-3-yl-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 56914258
2,8-diazaspiro[4.5]decan-3-yl-[4-(2-fluorophenoxy)piperidin-1-yl]methanone
CID 56888414
(3S)-8-(4,6-dimethylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97120302
methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50953211
2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1-piperazin-1-ylethanone;dihydrochloride
CID 154910440
[(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 56900935
4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
CID 154920458
N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56910669

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The IUPAC name of [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone (CID 95713857) is [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone.
What is the SMILES notation for [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The canonical SMILES for [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone is Cc1cc2n(n1)CCCN(C(=O)[C@@H]1CC3(CCNCC3)CN1)C2.
What is the InChIKey of [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
The InChIKey is VMRIWGDCTTXIQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-13-9-14-11-21(7-2-8-22(14)20-13)16(23)15-10-17(12-19-15)3-5-18-6-4-17/h9,15,18-19H,2-8,10-12H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone?
[(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone has a molecular weight of 317.44 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone is sourced from PubChem (CID 95713857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).