3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H35N5O2 — CID 75510543

IUPAC3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc2c(c1)CN(C(=O)Nc1ccn(CCN(C)C)n1)C(C1CCCCC1)C2
InChIInChI=1S/C24H35N5O2/c1-27(2)13-14-28-12-11-23(26-28)25-24(30)29-17-20-15-21(31-3)10-9-19(20)16-22(29)18-7-5-4-6-8-18/h9-12,15,18,22H,4-8,13-14,16-17H2,1-3H3,(H,25,26,30)
InChIKeyYCJBFJWJJHYEOV-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.99
Rot. Bonds6

About 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 75510543) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID75510543
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc2c(c1)CN(C(=O)Nc1ccn(CCN(C)C)n1)C(C1CCCCC1)C2
InChIInChI=1S/C24H35N5O2/c1-27(2)13-14-28-12-11-23(26-28)25-24(30)29-17-20-15-21(31-3)10-9-19(20)16-22(29)18-7-5-4-6-8-18/h9-12,15,18,22H,4-8,13-14,16-17H2,1-3H3,(H,25,26,30)
InChIKeyYCJBFJWJJHYEOV-UHFFFAOYSA-N
XLogP3.99
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 75510543) is 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc2c(c1)CN(C(=O)Nc1ccn(CCN(C)C)n1)C(C1CCCCC1)C2.
What is the InChIKey of 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YCJBFJWJJHYEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-27(2)13-14-28-12-11-23(26-28)25-24(30)29-17-20-15-21(31-3)10-9-19(20)16-22(29)18-7-5-4-6-8-18/h9-12,15,18,22H,4-8,13-14,16-17H2,1-3H3,(H,25,26,30).
What are the key properties of 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 75510543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).