[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride

C19H30ClN5O3 — CID 120930846

IUPAC[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCCC2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C19H29N5O3.ClH/c1-22-13-14(10-21-22)15-11-20-12-16(15)18(25)24-5-3-2-4-17(24)19(26)23-6-8-27-9-7-23;/h10,13,15-17,20H,2-9,11-12H2,1H3;1H/t15-,16+,17?;/m1./s1
InChIKeyVVZHAOHLIRLDKE-ADJOTLFASA-N
MW411.93 g/mol
LogP0.38
Rot. Bonds3

About [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride

[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 120930846) has the molecular formula C19H30ClN5O3 and a molecular weight of 411.93 g/mol. Its IUPAC name is [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID120930846
Molecular FormulaC19H30ClN5O3
Molecular Weight411.93 g/mol
Exact Mass411.20
IUPAC Name[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCCC2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C19H29N5O3.ClH/c1-22-13-14(10-21-22)15-11-20-12-16(15)18(25)24-5-3-2-4-17(24)19(26)23-6-8-27-9-7-23;/h10,13,15-17,20H,2-9,11-12H2,1H3;1H/t15-,16+,17?;/m1./s1
InChIKeyVVZHAOHLIRLDKE-ADJOTLFASA-N
XLogP0.38
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 120920826
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120932631
(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924033
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea
CID 120929984
(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120940658
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
CID 120924825
[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120928740

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride (CID 120930846) is [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCCC2C(=O)N2CCOCC2)cn1.
What is the InChIKey of [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is VVZHAOHLIRLDKE-ADJOTLFASA-N. The full InChI is InChI=1S/C19H29N5O3.ClH/c1-22-13-14(10-21-22)15-11-20-12-16(15)18(25)24-5-3-2-4-17(24)19(26)23-6-8-27-9-7-23;/h10,13,15-17,20H,2-9,11-12H2,1H3;1H/t15-,16+,17?;/m1./s1.
What are the key properties of [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride?
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 120930846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).