N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide

C21H26Cl2N6O3 — CID 172580066

IUPACN-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide
SMILESNCCCNC(=O)Cn1ccc(-c2cc(Cl)c(Cl)c3c2C2CN(C(=O)CO)CCC2N3)n1
InChIInChI=1S/C21H26Cl2N6O3/c22-14-8-12(16-3-7-29(27-16)10-17(31)25-5-1-4-24)19-13-9-28(18(32)11-30)6-2-15(13)26-21(19)20(14)23/h3,7-8,13,15,26,30H,1-2,4-6,9-11,24H2,(H,25,31)
InChIKeyHXDFKHDKUFZMID-UHFFFAOYSA-N
MW481.38 g/mol
LogP1.42
Rot. Bonds7

About N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide

N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide (PubChem CID 172580066) has the molecular formula C21H26Cl2N6O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide
PubChem CID172580066
Molecular FormulaC21H26Cl2N6O3
Molecular Weight481.38 g/mol
Exact Mass480.14
IUPAC NameN-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide
SMILESNCCCNC(=O)Cn1ccc(-c2cc(Cl)c(Cl)c3c2C2CN(C(=O)CO)CCC2N3)n1
InChIInChI=1S/C21H26Cl2N6O3/c22-14-8-12(16-3-7-29(27-16)10-17(31)25-5-1-4-24)19-13-9-28(18(32)11-30)6-2-15(13)26-21(19)20(14)23/h3,7-8,13,15,26,30H,1-2,4-6,9-11,24H2,(H,25,31)
InChIKeyHXDFKHDKUFZMID-UHFFFAOYSA-N
XLogP1.42
TPSA125.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
CID 170103203
1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one
CID 169147886
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide
CID 172580071
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide
CID 172579947
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide
CID 172580160
N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19621096
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19324013
6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide
CID 176557873
1-(6,7-dichloro-5-methyl-9-pyrimidin-5-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-4-(methylidene-λ3-iodanyl)butan-1-one
CID 169147811
N-[2-(2-chlorophenyl)ethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
CID 126428514
N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101418883
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide
CID 172580299

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide (CID 172580066) is N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide is NCCCNC(=O)Cn1ccc(-c2cc(Cl)c(Cl)c3c2C2CN(C(=O)CO)CCC2N3)n1.
What is the InChIKey of N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide?
The InChIKey is HXDFKHDKUFZMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N6O3/c22-14-8-12(16-3-7-29(27-16)10-17(31)25-5-1-4-24)19-13-9-28(18(32)11-30)6-2-15(13)26-21(19)20(14)23/h3,7-8,13,15,26,30H,1-2,4-6,9-11,24H2,(H,25,31).
What are the key properties of N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide?
N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide has a molecular weight of 481.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 172580066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).