5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C22H36ClN5O3 — CID 166027700

IUPAC5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCOCC1(N(C)C(=O)C2CNN3CCN(C(=O)C4CC5C(Cl)CCCC5N4)CC23)CC1
InChIInChI=1S/C22H36ClN5O3/c1-26(22(6-7-22)13-31-2)20(29)15-11-24-28-9-8-27(12-19(15)28)21(30)18-10-14-16(23)4-3-5-17(14)25-18/h14-19,24-25H,3-13H2,1-2H3
InChIKeySPLDGZLIEOWDEC-UHFFFAOYSA-N
MW454.02 g/mol
LogP0.41
Rot. Bonds5

About 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide

5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 166027700) has the molecular formula C22H36ClN5O3 and a molecular weight of 454.02 g/mol. Its IUPAC name is 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID166027700
Molecular FormulaC22H36ClN5O3
Molecular Weight454.02 g/mol
Exact Mass453.25
IUPAC Name5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCOCC1(N(C)C(=O)C2CNN3CCN(C(=O)C4CC5C(Cl)CCCC5N4)CC23)CC1
InChIInChI=1S/C22H36ClN5O3/c1-26(22(6-7-22)13-31-2)20(29)15-11-24-28-9-8-27(12-19(15)28)21(30)18-10-14-16(23)4-3-5-17(14)25-18/h14-19,24-25H,3-13H2,1-2H3
InChIKeySPLDGZLIEOWDEC-UHFFFAOYSA-N
XLogP0.41
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 166027700) is 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide is COCC1(N(C)C(=O)C2CNN3CCN(C(=O)C4CC5C(Cl)CCCC5N4)CC23)CC1.
What is the InChIKey of 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is SPLDGZLIEOWDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O3/c1-26(22(6-7-22)13-31-2)20(29)15-11-24-28-9-8-27(12-19(15)28)21(30)18-10-14-16(23)4-3-5-17(14)25-18/h14-19,24-25H,3-13H2,1-2H3.
What are the key properties of 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 454.02 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-2,3,3a,4,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 166027700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).