(3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H28N4O — CID 124750580

IUPAC(3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN1Cc2ccccc2C[C@@H]1C(=O)NCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C21H28N4O/c1-2-25-14-16-9-7-6-8-15(16)12-20(25)21(26)22-13-19-17-10-4-3-5-11-18(17)23-24-19/h6-9,20H,2-5,10-14H2,1H3,(H,22,26)(H,23,24)/t20-/m1/s1
InChIKeyDIDFEKDGAZGOHT-HXUWFJFHSA-N
MW352.48 g/mol
LogP2.74
Rot. Bonds4

About (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 124750580) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID124750580
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN1Cc2ccccc2C[C@@H]1C(=O)NCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C21H28N4O/c1-2-25-14-16-9-7-6-8-15(16)12-20(25)21(26)22-13-19-17-10-4-3-5-11-18(17)23-24-19/h6-9,20H,2-5,10-14H2,1H3,(H,22,26)(H,23,24)/t20-/m1/s1
InChIKeyDIDFEKDGAZGOHT-HXUWFJFHSA-N
XLogP2.74
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

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CID 131922629
1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 77080680
1-acetyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)azetidine-3-carboxamide
CID 138036020
(3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95137435
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131902391
(3R)-2-ethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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2-ethyl-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 91795680
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 15982873
N-methyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 124853333
1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone
CID 139020823

Frequently Asked Questions

What is the IUPAC name of (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 124750580) is (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCN1Cc2ccccc2C[C@@H]1C(=O)NCc1n[nH]c2c1CCCCC2.
What is the InChIKey of (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DIDFEKDGAZGOHT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-25-14-16-9-7-6-8-15(16)12-20(25)21(26)22-13-19-17-10-4-3-5-11-18(17)23-24-19/h6-9,20H,2-5,10-14H2,1H3,(H,22,26)(H,23,24)/t20-/m1/s1.
What are the key properties of (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 124750580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).