N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide

C41H61N5O4 — CID 129101978

IUPACN-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
SMILESCc1c(C(=O)NCC2C(=O)N(C3CCCCCCCC3)C(C)CC2C)cc(-c2ccc(CN3CCOCC3)nc2)cc1N(C)C1CCOCC1
InChIInChI=1S/C41H61N5O4/c1-29-23-30(2)46(36-11-9-7-5-6-8-10-12-36)41(48)38(29)27-43-40(47)37-24-33(25-39(31(37)3)44(4)35-15-19-49-20-16-35)32-13-14-34(42-26-32)28-45-17-21-50-22-18-45/h13-14,24-26,29-30,35-36,38H,5-12,15-23,27-28H2,1-4H3,(H,43,47)
InChIKeyQIMWPBWGRBLWSI-UHFFFAOYSA-N
MW687.97 g/mol
LogP6.61
Rot. Bonds9

About N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide

N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide (PubChem CID 129101978) has the molecular formula C41H61N5O4 and a molecular weight of 687.97 g/mol. Its IUPAC name is N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
PubChem CID129101978
Molecular FormulaC41H61N5O4
Molecular Weight687.97 g/mol
Exact Mass687.47
IUPAC NameN-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
SMILESCc1c(C(=O)NCC2C(=O)N(C3CCCCCCCC3)C(C)CC2C)cc(-c2ccc(CN3CCOCC3)nc2)cc1N(C)C1CCOCC1
InChIInChI=1S/C41H61N5O4/c1-29-23-30(2)46(36-11-9-7-5-6-8-10-12-36)41(48)38(29)27-43-40(47)37-24-33(25-39(31(37)3)44(4)35-15-19-49-20-16-35)32-13-14-34(42-26-32)28-45-17-21-50-22-18-45/h13-14,24-26,29-30,35-36,38H,5-12,15-23,27-28H2,1-4H3,(H,43,47)
InChIKeyQIMWPBWGRBLWSI-UHFFFAOYSA-N
XLogP6.61
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.97
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?
The IUPAC name of N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide (CID 129101978) is N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide is Cc1c(C(=O)NCC2C(=O)N(C3CCCCCCCC3)C(C)CC2C)cc(-c2ccc(CN3CCOCC3)nc2)cc1N(C)C1CCOCC1.
What is the InChIKey of N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?
The InChIKey is QIMWPBWGRBLWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N5O4/c1-29-23-30(2)46(36-11-9-7-5-6-8-10-12-36)41(48)38(29)27-43-40(47)37-24-33(25-39(31(37)3)44(4)35-15-19-49-20-16-35)32-13-14-34(42-26-32)28-45-17-21-50-22-18-45/h13-14,24-26,29-30,35-36,38H,5-12,15-23,27-28H2,1-4H3,(H,43,47).
What are the key properties of N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?
N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide has a molecular weight of 687.97 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 129101978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).