(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide

C25H35ClN4O4 — CID 57432219

IUPAC(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCc1nn(C)c(Cl)c1CN1CCO[C@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1
InChIInChI=1S/C25H35ClN4O4/c1-17(2)13-30(14-19-6-7-21-22(12-19)33-10-5-9-32-21)25(31)23-16-29(8-11-34-23)15-20-18(3)27-28(4)24(20)26/h6-7,12,17,23H,5,8-11,13-16H2,1-4H3/t23-/m0/s1
InChIKeyDTJUFNDOTYLVBN-QHCPKHFHSA-N
MW491.03 g/mol
LogP3.43
Rot. Bonds7

About (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide

(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 57432219) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID57432219
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC Name(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCc1nn(C)c(Cl)c1CN1CCO[C@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1
InChIInChI=1S/C25H35ClN4O4/c1-17(2)13-30(14-19-6-7-21-22(12-19)33-10-5-9-32-21)25(31)23-16-29(8-11-34-23)15-20-18(3)27-28(4)24(20)26/h6-7,12,17,23H,5,8-11,13-16H2,1-4H3/t23-/m0/s1
InChIKeyDTJUFNDOTYLVBN-QHCPKHFHSA-N
XLogP3.43
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide with MolForge

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432220
4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432188
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432258
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432226
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432145
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)morpholine-2-carboxamide
CID 57432164
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432260
4-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 58080482
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
CID 57432179
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432210
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432170

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (CID 57432219) is (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is Cc1nn(C)c(Cl)c1CN1CCO[C@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1.
What is the InChIKey of (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is DTJUFNDOTYLVBN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c1-17(2)13-30(14-19-6-7-21-22(12-19)33-10-5-9-32-21)25(31)23-16-29(8-11-34-23)15-20-18(3)27-28(4)24(20)26/h6-7,12,17,23H,5,8-11,13-16H2,1-4H3/t23-/m0/s1.
What are the key properties of (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 491.03 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 57432219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).