(1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C18H30N4O — CID 110199319

IUPAC(1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(CN2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C18H30N4O/c1-2-22-14-15(12-20-22)13-21-11-6-4-3-5-10-19-18(23)16-8-7-9-17(16)21/h12,14,16-17H,2-11,13H2,1H3,(H,19,23)/t16-,17+/m1/s1
InChIKeyRVKCNKZCSCHASJ-SJORKVTESA-N
MW318.46 g/mol
LogP2.56
Rot. Bonds3

About (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199319) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199319
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name(1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(CN2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C18H30N4O/c1-2-22-14-15(12-20-22)13-21-11-6-4-3-5-10-19-18(23)16-8-7-9-17(16)21/h12,14,16-17H,2-11,13H2,1H3,(H,19,23)/t16-,17+/m1/s1
InChIKeyRVKCNKZCSCHASJ-SJORKVTESA-N
XLogP2.56
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclohexanecarboxamide
CID 1246452
rac-(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one
CID 122164143
2-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]butanamide
CID 19290567
1-cycloheptyl-N-[(1-ethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24817519
N-cyclopropyl-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide
CID 26336154
N-[(1-ethylpyrazol-4-yl)methyl]-3-methylbutanamide
CID 35276265
N-[(1-ethylpyrazol-4-yl)methyl]cyclopentanecarboxamide
CID 39854803
8-methyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56908370
1-isopropyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide
CID 72919300
3-(1-methyl-2-piperidinyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]propanamide
CID 72940670
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

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199319) is (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CCn1cc(CN2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)cn1.
What is the InChIKey of (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is RVKCNKZCSCHASJ-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N4O/c1-2-22-14-15(12-20-22)13-21-11-6-4-3-5-10-19-18(23)16-8-7-9-17(16)21/h12,14,16-17H,2-11,13H2,1H3,(H,19,23)/t16-,17+/m1/s1.
What are the key properties of (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 318.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[(1-ethylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).