2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C20H26N4O3S — CID 70786751

IUPAC2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCCC[C@H](N)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3)cc2C1
InChIInChI=1S/C20H26N4O3S/c1-2-3-6-19(21)20(25)24-11-9-15-7-8-18(12-16(15)14-24)28(26,27)23-17-5-4-10-22-13-17/h4-5,7-8,10,12-13,19,23H,2-3,6,9,11,14,21H2,1H3/t19-/m0/s1
InChIKeyKVIQWXBKSCTWLY-IBGZPJMESA-N
MW402.52 g/mol
LogP2.28
Rot. Bonds7

About 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70786751) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70786751
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCCC[C@H](N)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3)cc2C1
InChIInChI=1S/C20H26N4O3S/c1-2-3-6-19(21)20(25)24-11-9-15-7-8-18(12-16(15)14-24)28(26,27)23-17-5-4-10-22-13-17/h4-5,7-8,10,12-13,19,23H,2-3,6,9,11,14,21H2,1H3/t19-/m0/s1
InChIKeyKVIQWXBKSCTWLY-IBGZPJMESA-N
XLogP2.28
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70786751) is 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CCCC[C@H](N)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3)cc2C1.
What is the InChIKey of 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is KVIQWXBKSCTWLY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-2-3-6-19(21)20(25)24-11-9-15-7-8-18(12-16(15)14-24)28(26,27)23-17-5-4-10-22-13-17/h4-5,7-8,10,12-13,19,23H,2-3,6,9,11,14,21H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 402.52 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70786751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).