N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C30H37N7O3S — CID 23729901

IUPACN-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C30H37N7O3S/c1-19(2)11-12-25-26(29(40)31-13-8-14-36(3)4)34-30(41-25)35-28(39)24-16-22(18-37(24)5)33-27(38)23-15-20-9-6-7-10-21(20)17-32-23/h6-7,9-10,15-19H,8,11-14H2,1-5H3,(H,31,40)(H,33,38)(H,34,35,39)
InChIKeyLMMXSJRDAHTABJ-UHFFFAOYSA-N
MW575.74 g/mol
LogP4.80
Rot. Bonds12

About N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 23729901) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID23729901
Molecular FormulaC30H37N7O3S
Molecular Weight575.74 g/mol
Exact Mass575.27
IUPAC NameN-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C30H37N7O3S/c1-19(2)11-12-25-26(29(40)31-13-8-14-36(3)4)34-30(41-25)35-28(39)24-16-22(18-37(24)5)33-27(38)23-15-20-9-6-7-10-21(20)17-32-23/h6-7,9-10,15-19H,8,11-14H2,1-5H3,(H,31,40)(H,33,38)(H,34,35,39)
InChIKeyLMMXSJRDAHTABJ-UHFFFAOYSA-N
XLogP4.80
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 23729901) is N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)nc1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LMMXSJRDAHTABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S/c1-19(2)11-12-25-26(29(40)31-13-8-14-36(3)4)34-30(41-25)35-28(39)24-16-22(18-37(24)5)33-27(38)23-15-20-9-6-7-10-21(20)17-32-23/h6-7,9-10,15-19H,8,11-14H2,1-5H3,(H,31,40)(H,33,38)(H,34,35,39).
What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 575.74 g/mol, XLogP of 4.80, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23729901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).