(8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C17H28N4O — CID 110201602

IUPAC(8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCCn1cc(CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C17H28N4O/c1-2-21-13-14(11-19-21)12-20-10-5-3-4-9-18-17(22)15-7-6-8-16(15)20/h11,13,15-16H,2-10,12H2,1H3,(H,18,22)/t15-,16+/m1/s1
InChIKeyUKDUDHYDHBEBBH-CVEARBPZSA-N
MW304.44 g/mol
LogP2.17
Rot. Bonds3

About (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

(8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201602) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201602
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCCn1cc(CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C17H28N4O/c1-2-21-13-14(11-19-21)12-20-10-5-3-4-9-18-17(22)15-7-6-8-16(15)20/h11,13,15-16H,2-10,12H2,1H3,(H,18,22)/t15-,16+/m1/s1
InChIKeyUKDUDHYDHBEBBH-CVEARBPZSA-N
XLogP2.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one with MolForge

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Related Compounds

N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclohexanecarboxamide
CID 1246452
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CID 24817519
N-cyclopropyl-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide
CID 26336154
N-[(1-ethylpyrazol-4-yl)methyl]cyclopentanecarboxamide
CID 39854803
(4aS*,8aR*)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56908199
Cyclopentyl-[4-[2-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]piperazin-1-yl]methanone
CID 84587817
N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide
CID 118743160
8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide
CID 118743162
(1S,11R)-2-(1-methylpyrazole-4-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199290
1-[(1-Ethyl-1H-pyrazol-4-YL)methyl]-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199319
(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199320
(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199321

Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201602) is (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is CCn1cc(CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)cn1.
What is the InChIKey of (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is UKDUDHYDHBEBBH-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4O/c1-2-21-13-14(11-19-21)12-20-10-5-3-4-9-18-17(22)15-7-6-8-16(15)20/h11,13,15-16H,2-10,12H2,1H3,(H,18,22)/t15-,16+/m1/s1.
What are the key properties of (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 304.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-[(1-ethylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).