3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide

C37H37N5O4S — CID 70696317

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCN(CCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C37H37N5O4S/c1-3-20-41(21-4-2)37-38-19-17-34(39-37)32-16-14-29(24-33(32)36(44)42-22-18-27-10-6-8-12-30(27)25-42)35(43)40-47(45,46)31-15-13-26-9-5-7-11-28(26)23-31/h5-17,19,23-24H,3-4,18,20-22,25H2,1-2H3,(H,40,43)
InChIKeyNQDFVCRVTDLQIJ-UHFFFAOYSA-N
MW647.80 g/mol
LogP6.24
Rot. Bonds10

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide (PubChem CID 70696317) has the molecular formula C37H37N5O4S and a molecular weight of 647.80 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
PubChem CID70696317
Molecular FormulaC37H37N5O4S
Molecular Weight647.80 g/mol
Exact Mass647.26
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
SMILESCCCN(CCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C37H37N5O4S/c1-3-20-41(21-4-2)37-38-19-17-34(39-37)32-16-14-29(24-33(32)36(44)42-22-18-27-10-6-8-12-30(27)25-42)35(43)40-47(45,46)31-15-13-26-9-5-7-11-28(26)23-31/h5-17,19,23-24H,3-4,18,20-22,25H2,1-2H3,(H,40,43)
InChIKeyNQDFVCRVTDLQIJ-UHFFFAOYSA-N
XLogP6.24
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide (CID 70696317) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide is CCCN(CCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?
The InChIKey is NQDFVCRVTDLQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O4S/c1-3-20-41(21-4-2)37-38-19-17-34(39-37)32-16-14-29(24-33(32)36(44)42-22-18-27-10-6-8-12-30(27)25-42)35(43)40-47(45,46)31-15-13-26-9-5-7-11-28(26)23-31/h5-17,19,23-24H,3-4,18,20-22,25H2,1-2H3,(H,40,43).
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide has a molecular weight of 647.80 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide is sourced from PubChem (CID 70696317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).