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

C22H38N4O3 — CID 67358633

IUPAC(2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide
SMILESCC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2CN[C@H](C(=O)N3CCN(C)CC3)C2)CC1
InChIInChI=1S/C22H38N4O3/c1-16-5-7-17(8-6-16)26(22(28)20-4-3-13-29-20)18-14-19(23-15-18)21(27)25-11-9-24(2)10-12-25/h16-20,23H,3-15H2,1-2H3/t16?,17?,18-,19+,20+/m1/s1
InChIKeyWXGNAISDFJPWPY-PBDJWPIDSA-N
MW406.57 g/mol
LogP1.08
Rot. Bonds4

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

(2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide (PubChem CID 67358633) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is (2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide
PubChem CID67358633
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name(2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide
SMILESCC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2CN[C@H](C(=O)N3CCN(C)CC3)C2)CC1
InChIInChI=1S/C22H38N4O3/c1-16-5-7-17(8-6-16)26(22(28)20-4-3-13-29-20)18-14-19(23-15-18)21(27)25-11-9-24(2)10-12-25/h16-20,23H,3-15H2,1-2H3/t16?,17?,18-,19+,20+/m1/s1
InChIKeyWXGNAISDFJPWPY-PBDJWPIDSA-N
XLogP1.08
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide (CID 67358633) is (2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide is CC1CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2CN[C@H](C(=O)N3CCN(C)CC3)C2)CC1.
What is the InChIKey of (2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
The InChIKey is WXGNAISDFJPWPY-PBDJWPIDSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-16-5-7-17(8-6-16)26(22(28)20-4-3-13-29-20)18-14-19(23-15-18)21(27)25-11-9-24(2)10-12-25/h16-20,23H,3-15H2,1-2H3/t16?,17?,18-,19+,20+/m1/s1.
What are the key properties of (2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
(2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methylcyclohexyl)-N-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 67358633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).