2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C19H29N3O3S — CID 70749130

IUPAC2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](C)N)C2
InChIInChI=1S/C19H29N3O3S/c1-3-9-22(12-15-4-5-15)26(24,25)18-7-6-17-13-21(19(23)14(2)20)10-8-16(17)11-18/h6-7,11,14-15H,3-5,8-10,12-13,20H2,1-2H3/t14-/m1/s1
InChIKeyWTIBUZLMSXOSCZ-CQSZACIVSA-N
MW379.53 g/mol
LogP1.73
Rot. Bonds7

About 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 70749130) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID70749130
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCN(CC1CC1)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](C)N)C2
InChIInChI=1S/C19H29N3O3S/c1-3-9-22(12-15-4-5-15)26(24,25)18-7-6-17-13-21(19(23)14(2)20)10-8-16(17)11-18/h6-7,11,14-15H,3-5,8-10,12-13,20H2,1-2H3/t14-/m1/s1
InChIKeyWTIBUZLMSXOSCZ-CQSZACIVSA-N
XLogP1.73
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 70749130) is 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCCN(CC1CC1)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](C)N)C2.
What is the InChIKey of 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is WTIBUZLMSXOSCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-3-9-22(12-15-4-5-15)26(24,25)18-7-6-17-13-21(19(23)14(2)20)10-8-16(17)11-18/h6-7,11,14-15H,3-5,8-10,12-13,20H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 379.53 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-aminopropanoyl]-N-(cyclopropylmethyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 70749130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).