N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide

C32H49N7O3 — CID 91247819

IUPACN-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide
SMILESCCNC(=O)N=C(C(C(=O)NC1(C#N)CCN(C2CCCCC2)C1)C(c1ccc[nH]1)C1CCCCC1)N1CCOCC1
InChIInChI=1S/C32H49N7O3/c1-2-34-31(41)36-29(38-18-20-42-21-19-38)28(27(26-14-9-16-35-26)24-10-5-3-6-11-24)30(40)37-32(22-33)15-17-39(23-32)25-12-7-4-8-13-25/h9,14,16,24-25,27-28,35H,2-8,10-13,15,17-21,23H2,1H3,(H,34,41)(H,37,40)
InChIKeyKNBTZKXEUIFQDC-UHFFFAOYSA-N
MW579.79 g/mol
LogP4.17
Rot. Bonds8

About N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide

N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide (PubChem CID 91247819) has the molecular formula C32H49N7O3 and a molecular weight of 579.79 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide
PubChem CID91247819
Molecular FormulaC32H49N7O3
Molecular Weight579.79 g/mol
Exact Mass579.39
IUPAC NameN-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide
SMILESCCNC(=O)N=C(C(C(=O)NC1(C#N)CCN(C2CCCCC2)C1)C(c1ccc[nH]1)C1CCCCC1)N1CCOCC1
InChIInChI=1S/C32H49N7O3/c1-2-34-31(41)36-29(38-18-20-42-21-19-38)28(27(26-14-9-16-35-26)24-10-5-3-6-11-24)30(40)37-32(22-33)15-17-39(23-32)25-12-7-4-8-13-25/h9,14,16,24-25,27-28,35H,2-8,10-13,15,17-21,23H2,1H3,(H,34,41)(H,37,40)
InChIKeyKNBTZKXEUIFQDC-UHFFFAOYSA-N
XLogP4.17
TPSA125.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.79
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide?
The IUPAC name of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide (CID 91247819) is N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide is CCNC(=O)N=C(C(C(=O)NC1(C#N)CCN(C2CCCCC2)C1)C(c1ccc[nH]1)C1CCCCC1)N1CCOCC1.
What is the InChIKey of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide?
The InChIKey is KNBTZKXEUIFQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N7O3/c1-2-34-31(41)36-29(38-18-20-42-21-19-38)28(27(26-14-9-16-35-26)24-10-5-3-6-11-24)30(40)37-32(22-33)15-17-39(23-32)25-12-7-4-8-13-25/h9,14,16,24-25,27-28,35H,2-8,10-13,15,17-21,23H2,1H3,(H,34,41)(H,37,40).
What are the key properties of N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide?
N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide has a molecular weight of 579.79 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[cyclohexyl(1H-pyrrol-2-yl)methyl]-3-(ethylcarbamoylimino)-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 91247819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).