N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide

C27H39N5O4 — CID 162292421

IUPACN-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1
InChIInChI=1S/C27H39N5O4/c1-4-20-9-5-6-11-32(20)24(34)17-22(29-27(35)31-12-14-36-15-13-31)23(33)16-19(3)26-28-21-10-7-8-18(2)25(21)30-26/h7-8,10,19-20,22H,4-6,9,11-17H2,1-3H3,(H,28,30)(H,29,35)/t19-,20+,22+/m1/s1
InChIKeyPUWIRWXIUJFHHZ-URVUXULASA-N
MW497.64 g/mol
LogP3.53
Rot. Bonds8

About N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide

N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide (PubChem CID 162292421) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide
PubChem CID162292421
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC NameN-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1
InChIInChI=1S/C27H39N5O4/c1-4-20-9-5-6-11-32(20)24(34)17-22(29-27(35)31-12-14-36-15-13-31)23(33)16-19(3)26-28-21-10-7-8-18(2)25(21)30-26/h7-8,10,19-20,22H,4-6,9,11-17H2,1-3H3,(H,28,30)(H,29,35)/t19-,20+,22+/m1/s1
InChIKeyPUWIRWXIUJFHHZ-URVUXULASA-N
XLogP3.53
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide
CID 162292430
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
CID 162292394
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545247
N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545254
2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide
CID 158215330
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
CID 138545307
[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid
CID 138545215
(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide
CID 157110761
2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 138545025
(3S,6R)-3-amino-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;tert-butyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4-methylpentanamide;2-methylpropyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate
CID 157244286
2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 155164556
N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide
CID 155164597

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide (CID 162292421) is N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.
What is the InChIKey of N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide?
The InChIKey is PUWIRWXIUJFHHZ-URVUXULASA-N. The full InChI is InChI=1S/C27H39N5O4/c1-4-20-9-5-6-11-32(20)24(34)17-22(29-27(35)31-12-14-36-15-13-31)23(33)16-19(3)26-28-21-10-7-8-18(2)25(21)30-26/h7-8,10,19-20,22H,4-6,9,11-17H2,1-3H3,(H,28,30)(H,29,35)/t19-,20+,22+/m1/s1.
What are the key properties of N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide?
N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide is sourced from PubChem (CID 162292421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).