N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide

C29H49N7O3 — CID 22063159

IUPACN-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
SMILESCCNC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1)N1CCOCC1
InChIInChI=1S/C29H49N7O3/c1-2-31-28(38)33-27(36-15-17-39-18-16-36)32-25(19-23-9-5-3-6-10-23)26(37)34-29(21-30)13-14-35(22-29)20-24-11-7-4-8-12-24/h23-25H,2-20,22H2,1H3,(H,34,37)(H2,31,32,33,38)
InChIKeyJYFANRHOYGEFDS-UHFFFAOYSA-N
MW543.76 g/mol
LogP3.00
Rot. Bonds8

About N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide

N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide (PubChem CID 22063159) has the molecular formula C29H49N7O3 and a molecular weight of 543.76 g/mol. Its IUPAC name is N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide.

Molecular Properties

Compound NameN-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
PubChem CID22063159
Molecular FormulaC29H49N7O3
Molecular Weight543.76 g/mol
Exact Mass543.39
IUPAC NameN-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
SMILESCCNC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1)N1CCOCC1
InChIInChI=1S/C29H49N7O3/c1-2-31-28(38)33-27(36-15-17-39-18-16-36)32-25(19-23-9-5-3-6-10-23)26(37)34-29(21-30)13-14-35(22-29)20-24-11-7-4-8-12-24/h23-25H,2-20,22H2,1H3,(H,34,37)(H2,31,32,33,38)
InChIKeyJYFANRHOYGEFDS-UHFFFAOYSA-N
XLogP3.00
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 53.00
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-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The IUPAC name of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide (CID 22063159) is N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide.
What is the SMILES notation for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The canonical SMILES for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide is CCNC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1)N1CCOCC1.
What is the InChIKey of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
The InChIKey is JYFANRHOYGEFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N7O3/c1-2-31-28(38)33-27(36-15-17-39-18-16-36)32-25(19-23-9-5-3-6-10-23)26(37)34-29(21-30)13-14-35(22-29)20-24-11-7-4-8-12-24/h23-25H,2-20,22H2,1H3,(H,34,37)(H2,31,32,33,38).
What are the key properties of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide?
N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide has a molecular weight of 543.76 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide is sourced from PubChem (CID 22063159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).