(2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide

C23H40N4O3 — CID 67357995

IUPAC(2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide
SMILESCN1CCN(C(=O)[C@H]2C[C@H](N(C(=O)[C@@H]3CCCO3)C3CCC(C)(C)CC3)CN2)CC1
InChIInChI=1S/C23H40N4O3/c1-23(2)8-6-17(7-9-23)27(22(29)20-5-4-14-30-20)18-15-19(24-16-18)21(28)26-12-10-25(3)11-13-26/h17-20,24H,4-16H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyWGHAUYOTLLWQRE-ZCNNSNEGSA-N
MW420.60 g/mol
LogP1.47
Rot. Bonds4

About (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide

(2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide (PubChem CID 67357995) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide
PubChem CID67357995
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name(2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide
SMILESCN1CCN(C(=O)[C@H]2C[C@H](N(C(=O)[C@@H]3CCCO3)C3CCC(C)(C)CC3)CN2)CC1
InChIInChI=1S/C23H40N4O3/c1-23(2)8-6-17(7-9-23)27(22(29)20-5-4-14-30-20)18-15-19(24-16-18)21(28)26-12-10-25(3)11-13-26/h17-20,24H,4-16H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyWGHAUYOTLLWQRE-ZCNNSNEGSA-N
XLogP1.47
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide (CID 67357995) is (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide is CN1CCN(C(=O)[C@H]2C[C@H](N(C(=O)[C@@H]3CCCO3)C3CCC(C)(C)CC3)CN2)CC1.
What is the InChIKey of (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
The InChIKey is WGHAUYOTLLWQRE-ZCNNSNEGSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-23(2)8-6-17(7-9-23)27(22(29)20-5-4-14-30-20)18-15-19(24-16-18)21(28)26-12-10-25(3)11-13-26/h17-20,24H,4-16H2,1-3H3/t18-,19+,20-/m0/s1.
What are the key properties of (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
(2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,4-dimethylcyclohexyl)-N-[(3S,5R)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 67357995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).