N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide

C28H40N2O7 — CID 159599818

IUPACN-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCCC[C@H](CC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)[C@H](O)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H40N2O7/c1-2-3-7-21(26(33)22(31)16-20-8-9-23-24(17-20)37-19-36-23)18-25(32)28(10-5-4-6-11-28)29-27(34)30-12-14-35-15-13-30/h8-9,17,21,26,33H,2-7,10-16,18-19H2,1H3,(H,29,34)/t21-,26+/m1/s1
InChIKeyYEWNDXVZUGJROD-RLWLMLJZSA-N
MW516.64 g/mol
LogP3.40
Rot. Bonds11

About N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide

N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide (PubChem CID 159599818) has the molecular formula C28H40N2O7 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide
PubChem CID159599818
Molecular FormulaC28H40N2O7
Molecular Weight516.64 g/mol
Exact Mass516.28
IUPAC NameN-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCCC[C@H](CC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)[C@H](O)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H40N2O7/c1-2-3-7-21(26(33)22(31)16-20-8-9-23-24(17-20)37-19-36-23)18-25(32)28(10-5-4-6-11-28)29-27(34)30-12-14-35-15-13-30/h8-9,17,21,26,33H,2-7,10-16,18-19H2,1H3,(H,29,34)/t21-,26+/m1/s1
InChIKeyYEWNDXVZUGJROD-RLWLMLJZSA-N
XLogP3.40
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 142106245
2-[(1S)-1-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]pentyl]oxirane-2-carboxylic acid
CID 154542408
(3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]hexanoic acid
CID 67600452
N-[2-(1,3-benzodioxol-5-yl)ethyl]morpholine-4-carboxamide
CID 34673472
N-[1-[[(2S,3S)-3-(butylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 87250069
N-[1-[[1,2-dioxo-1-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methylamino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 57323812
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]pentanamide
CID 110287527
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
N-[1-[[(3S)-1,2-dioxo-1-[[(1S)-2-oxocyclohexyl]amino]heptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide;N-[1-[[(2S,3S)-2-hydroxy-1-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 162015679
1-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]piperidine
CID 176959544
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide (CID 159599818) is N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide is CCCC[C@H](CC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)[C@H](O)C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is YEWNDXVZUGJROD-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H40N2O7/c1-2-3-7-21(26(33)22(31)16-20-8-9-23-24(17-20)37-19-36-23)18-25(32)28(10-5-4-6-11-28)29-27(34)30-12-14-35-15-13-30/h8-9,17,21,26,33H,2-7,10-16,18-19H2,1H3,(H,29,34)/t21-,26+/m1/s1.
What are the key properties of N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide?
N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-2-oxopropyl]heptanoyl]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 159599818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).