N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

C27H39N5O3 — CID 172791958

IUPACN-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(c1ccccc1)N(C(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1)C1(C#N)CCNC1
InChIInChI=1S/C27H39N5O3/c1-21(23-10-6-3-7-11-23)32(27(19-28)12-13-29-20-27)25(33)24(18-22-8-4-2-5-9-22)30-26(34)31-14-16-35-17-15-31/h3,6-7,10-11,21-22,24,29H,2,4-5,8-9,12-18,20H2,1H3,(H,30,34)
InChIKeyPRNNZHSDQMTVDC-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.21
Rot. Bonds7

About N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 172791958) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID172791958
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC NameN-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC(c1ccccc1)N(C(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1)C1(C#N)CCNC1
InChIInChI=1S/C27H39N5O3/c1-21(23-10-6-3-7-11-23)32(27(19-28)12-13-29-20-27)25(33)24(18-22-8-4-2-5-9-22)30-26(34)31-14-16-35-17-15-31/h3,6-7,10-11,21-22,24,29H,2,4-5,8-9,12-18,20H2,1H3,(H,30,34)
InChIKeyPRNNZHSDQMTVDC-UHFFFAOYSA-N
XLogP3.21
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 172791958) is N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is CC(c1ccccc1)N(C(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1)C1(C#N)CCNC1.
What is the InChIKey of N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is PRNNZHSDQMTVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-21(23-10-6-3-7-11-23)32(27(19-28)12-13-29-20-27)25(33)24(18-22-8-4-2-5-9-22)30-26(34)31-14-16-35-17-15-31/h3,6-7,10-11,21-22,24,29H,2,4-5,8-9,12-18,20H2,1H3,(H,30,34).
What are the key properties of N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanopyrrolidin-3-yl)-(1-phenylethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 172791958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).