(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

C19H33Cl2N5O — CID 120940658

IUPAC(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCN(C3CCCC3)CC2)cn1
InChIInChI=1S/C19H31N5O.2ClH/c1-22-14-15(11-21-22)17-12-20-13-18(17)19(25)24-8-4-7-23(9-10-24)16-5-2-3-6-16;;/h11,14,16-18,20H,2-10,12-13H2,1H3;2*1H/t17-,18+;;/m1../s1
InChIKeyNHVIKCJBRGWEGR-WCRQIBMVSA-N
MW418.41 g/mol
LogP2.04
Rot. Bonds3

About (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (PubChem CID 120940658) has the molecular formula C19H33Cl2N5O and a molecular weight of 418.41 g/mol. Its IUPAC name is (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
PubChem CID120940658
Molecular FormulaC19H33Cl2N5O
Molecular Weight418.41 g/mol
Exact Mass417.21
IUPAC Name(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCN(C3CCCC3)CC2)cn1
InChIInChI=1S/C19H31N5O.2ClH/c1-22-14-15(11-21-22)17-12-20-13-18(17)19(25)24-8-4-7-23(9-10-24)16-5-2-3-6-16;;/h11,14,16-18,20H,2-10,12-13H2,1H3;2*1H/t17-,18+;;/m1../s1
InChIKeyNHVIKCJBRGWEGR-WCRQIBMVSA-N
XLogP2.04
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(4-cyclopentylpiperazin-1-yl)-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590738
(4-cyclopentylpiperazin-1-yl)-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590740
N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
CID 120924825
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922401
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
1-cyclopropyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-2-one;hydrochloride
CID 120933138
N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The IUPAC name of (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (CID 120940658) is (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The canonical SMILES for (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCN(C3CCCC3)CC2)cn1.
What is the InChIKey of (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The InChIKey is NHVIKCJBRGWEGR-WCRQIBMVSA-N. The full InChI is InChI=1S/C19H31N5O.2ClH/c1-22-14-15(11-21-22)17-12-20-13-18(17)19(25)24-8-4-7-23(9-10-24)16-5-2-3-6-16;;/h11,14,16-18,20H,2-10,12-13H2,1H3;2*1H/t17-,18+;;/m1../s1.
What are the key properties of (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride has a molecular weight of 418.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120940658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).