N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide

C26H45N7O3 — CID 22260590

IUPACN-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
SMILESCCNC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(C2CCC(C)CC2)C1)N1CCOCC1
InChIInChI=1S/C26H45N7O3/c1-5-28-25(35)30-24(32-12-14-36-15-13-32)29-22(16-19(2)3)23(34)31-26(17-27)10-11-33(18-26)21-8-6-20(4)7-9-21/h19-22H,5-16,18H2,1-4H3,(H,31,34)(H2,28,29,30,35)
InChIKeyWRLSYTQNVXOYPJ-UHFFFAOYSA-N
MW503.69 g/mol
LogP2.07
Rot. Bonds7

About N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide

N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide (PubChem CID 22260590) has the molecular formula C26H45N7O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
PubChem CID22260590
Molecular FormulaC26H45N7O3
Molecular Weight503.69 g/mol
Exact Mass503.36
IUPAC NameN-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
SMILESCCNC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(C2CCC(C)CC2)C1)N1CCOCC1
InChIInChI=1S/C26H45N7O3/c1-5-28-25(35)30-24(32-12-14-36-15-13-32)29-22(16-19(2)3)23(34)31-26(17-27)10-11-33(18-26)21-8-6-20(4)7-9-21/h19-22H,5-16,18H2,1-4H3,(H,31,34)(H2,28,29,30,35)
InChIKeyWRLSYTQNVXOYPJ-UHFFFAOYSA-N
XLogP2.07
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
The IUPAC name of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide (CID 22260590) is N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide.
What is the SMILES notation for N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
The canonical SMILES for N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide is CCNC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(C2CCC(C)CC2)C1)N1CCOCC1.
What is the InChIKey of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
The InChIKey is WRLSYTQNVXOYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N7O3/c1-5-28-25(35)30-24(32-12-14-36-15-13-32)29-22(16-19(2)3)23(34)31-26(17-27)10-11-33(18-26)21-8-6-20(4)7-9-21/h19-22H,5-16,18H2,1-4H3,(H,31,34)(H2,28,29,30,35).
What are the key properties of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide has a molecular weight of 503.69 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide is sourced from PubChem (CID 22260590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).