1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide

C35H39Cl2N5O5 — CID 10952529

IUPAC1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide
SMILESCNC(=O)C1(N2CCOCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C35H39Cl2N5O5/c1-39-34(45)35(42-16-17-47-22-30(42)43)11-14-41(15-12-35)13-10-25(23-8-9-28(36)29(37)19-23)21-40(2)33(44)31-27-7-5-4-6-24(27)18-26(20-38)32(31)46-3/h4-9,18-19,25H,10-17,21-22H2,1-3H3,(H,39,45)/t25-/m1/s1
InChIKeyBCFFZBYIVJMBPO-RUZDIDTESA-N
MW680.63 g/mol
LogP4.71
Rot. Bonds10

About 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide

1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide (PubChem CID 10952529) has the molecular formula C35H39Cl2N5O5 and a molecular weight of 680.63 g/mol. Its IUPAC name is 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide
PubChem CID10952529
Molecular FormulaC35H39Cl2N5O5
Molecular Weight680.63 g/mol
Exact Mass679.23
IUPAC Name1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide
SMILESCNC(=O)C1(N2CCOCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C35H39Cl2N5O5/c1-39-34(45)35(42-16-17-47-22-30(42)43)11-14-41(15-12-35)13-10-25(23-8-9-28(36)29(37)19-23)21-40(2)33(44)31-27-7-5-4-6-24(27)18-26(20-38)32(31)46-3/h4-9,18-19,25H,10-17,21-22H2,1-3H3,(H,39,45)/t25-/m1/s1
InChIKeyBCFFZBYIVJMBPO-RUZDIDTESA-N
XLogP4.71
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide (CID 10952529) is 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide is CNC(=O)C1(N2CCOCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide?
The InChIKey is BCFFZBYIVJMBPO-RUZDIDTESA-N. The full InChI is InChI=1S/C35H39Cl2N5O5/c1-39-34(45)35(42-16-17-47-22-30(42)43)11-14-41(15-12-35)13-10-25(23-8-9-28(36)29(37)19-23)21-40(2)33(44)31-27-7-5-4-6-24(27)18-26(20-38)32(31)46-3/h4-9,18-19,25H,10-17,21-22H2,1-3H3,(H,39,45)/t25-/m1/s1.
What are the key properties of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide?
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide has a molecular weight of 680.63 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 10952529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).