4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide

C36H49N5O3 — CID 68970659

IUPAC4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide
SMILESCCCNC(=O)c1c(C)cc(C(=O)NCC[C@@H](C)N2CCC(N(Cc3cnccc3C)c3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C36H49N5O3/c1-7-16-38-36(43)34-26(3)21-29(22-27(34)4)35(42)39-18-13-28(5)40-19-14-32(15-20-40)41(24-30-23-37-17-12-25(30)2)31-8-10-33(44-6)11-9-31/h8-12,17,21-23,28,32H,7,13-16,18-20,24H2,1-6H3,(H,38,43)(H,39,42)/t28-/m1/s1
InChIKeyRXXUNRWOIRJVSH-MUUNZHRXSA-N
MW599.82 g/mol
LogP5.83
Rot. Bonds13

About 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide

4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide (PubChem CID 68970659) has the molecular formula C36H49N5O3 and a molecular weight of 599.82 g/mol. Its IUPAC name is 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide
PubChem CID68970659
Molecular FormulaC36H49N5O3
Molecular Weight599.82 g/mol
Exact Mass599.38
IUPAC Name4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide
SMILESCCCNC(=O)c1c(C)cc(C(=O)NCC[C@@H](C)N2CCC(N(Cc3cnccc3C)c3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C36H49N5O3/c1-7-16-38-36(43)34-26(3)21-29(22-27(34)4)35(42)39-18-13-28(5)40-19-14-32(15-20-40)41(24-30-23-37-17-12-25(30)2)31-8-10-33(44-6)11-9-31/h8-12,17,21-23,28,32H,7,13-16,18-20,24H2,1-6H3,(H,38,43)(H,39,42)/t28-/m1/s1
InChIKeyRXXUNRWOIRJVSH-MUUNZHRXSA-N
XLogP5.83
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide (CID 68970659) is 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide is CCCNC(=O)c1c(C)cc(C(=O)NCC[C@@H](C)N2CCC(N(Cc3cnccc3C)c3ccc(OC)cc3)CC2)cc1C.
What is the InChIKey of 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide?
The InChIKey is RXXUNRWOIRJVSH-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H49N5O3/c1-7-16-38-36(43)34-26(3)21-29(22-27(34)4)35(42)39-18-13-28(5)40-19-14-32(15-20-40)41(24-30-23-37-17-12-25(30)2)31-8-10-33(44-6)11-9-31/h8-12,17,21-23,28,32H,7,13-16,18-20,24H2,1-6H3,(H,38,43)(H,39,42)/t28-/m1/s1.
What are the key properties of 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide?
4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide has a molecular weight of 599.82 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 68970659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).