4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide

C24H30ClN3O2 — CID 155138352

IUPAC4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide
SMILESCCCC[C@H]1Cc2cc[nH]c2[C@H](c2ccc(C(=O)NC3CCC3)cc2)N1C(=O)CCl
InChIInChI=1S/C24H30ClN3O2/c1-2-3-7-20-14-18-12-13-26-22(18)23(28(20)21(29)15-25)16-8-10-17(11-9-16)24(30)27-19-5-4-6-19/h8-13,19-20,23,26H,2-7,14-15H2,1H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyZOZKQCPRRSBBRA-REWPJTCUSA-N
MW427.98 g/mol
LogP4.57
Rot. Bonds7

About 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide

4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide (PubChem CID 155138352) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide.

Molecular Properties

Compound Name4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide
PubChem CID155138352
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide
SMILESCCCC[C@H]1Cc2cc[nH]c2[C@H](c2ccc(C(=O)NC3CCC3)cc2)N1C(=O)CCl
InChIInChI=1S/C24H30ClN3O2/c1-2-3-7-20-14-18-12-13-26-22(18)23(28(20)21(29)15-25)16-8-10-17(11-9-16)24(30)27-19-5-4-6-19/h8-13,19-20,23,26H,2-7,14-15H2,1H3,(H,27,30)/t20-,23-/m0/s1
InChIKeyZOZKQCPRRSBBRA-REWPJTCUSA-N
XLogP4.57
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide
CID 155138492
4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 175209570
4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 139446971
4-butoxy-N-cyclobutylbenzamide
CID 71449411
4-butyl-N-cyclopentylbenzamide
CID 60674795
N-cyclobutyl-4-(propylamino)benzamide
CID 55067083
4-N-cyclopentyl-1-N-propylbenzene-1,4-dicarboxamide
CID 109042876
N-cyclobutyl-4-methylbenzamide
CID 23530676
N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide
CID 43696349
N-[1-(2-chloroacetyl)piperidin-4-yl]-4-methylbenzamide
CID 108559266
N-cyclohexyl-4-(4-pentylphenyl)benzamide
CID 3315464
N-cyclooctyl-4-(propylamino)benzamide
CID 62172072

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide?
The IUPAC name of 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide (CID 155138352) is 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide.
What is the SMILES notation for 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide?
The canonical SMILES for 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide is CCCC[C@H]1Cc2cc[nH]c2[C@H](c2ccc(C(=O)NC3CCC3)cc2)N1C(=O)CCl.
What is the InChIKey of 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide?
The InChIKey is ZOZKQCPRRSBBRA-REWPJTCUSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-2-3-7-20-14-18-12-13-26-22(18)23(28(20)21(29)15-25)16-8-10-17(11-9-16)24(30)27-19-5-4-6-19/h8-13,19-20,23,26H,2-7,14-15H2,1H3,(H,27,30)/t20-,23-/m0/s1.
What are the key properties of 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide?
4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide has a molecular weight of 427.98 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide is sourced from PubChem (CID 155138352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).