1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C29H46N4O5S — CID 90739386

IUPAC1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H46N4O5S/c1-29(2,28(36)30-23-15-17-32(18-16-23)39(3,37)38)31-26(34)24-19-22-13-9-4-5-10-14-25(22)33(27(24)35)20-21-11-7-6-8-12-21/h19,21,23H,4-18,20H2,1-3H3,(H,30,36)(H,31,34)
InChIKeyRJHIRXVRYGLCKZ-UHFFFAOYSA-N
MW562.78 g/mol
LogP3.14
Rot. Bonds7

About 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 90739386) has the molecular formula C29H46N4O5S and a molecular weight of 562.78 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID90739386
Molecular FormulaC29H46N4O5S
Molecular Weight562.78 g/mol
Exact Mass562.32
IUPAC Name1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H46N4O5S/c1-29(2,28(36)30-23-15-17-32(18-16-23)39(3,37)38)31-26(34)24-19-22-13-9-4-5-10-14-25(22)33(27(24)35)20-21-11-7-6-8-12-21/h19,21,23H,4-18,20H2,1-3H3,(H,30,36)(H,31,34)
InChIKeyRJHIRXVRYGLCKZ-UHFFFAOYSA-N
XLogP3.14
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.78
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 90739386) is 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is RJHIRXVRYGLCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O5S/c1-29(2,28(36)30-23-15-17-32(18-16-23)39(3,37)38)31-26(34)24-19-22-13-9-4-5-10-14-25(22)33(27(24)35)20-21-11-7-6-8-12-21/h19,21,23H,4-18,20H2,1-3H3,(H,30,36)(H,31,34).
What are the key properties of 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 90739386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).