2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide

C30H34BrN5O4 — CID 146630690

IUPAC2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide
SMILESCOc1cccc2c1CCN(C(=O)c1cn(CC(=O)NC3CN(C(=O)/C=C/CN(C)C)C3)c3ccc(Br)cc13)C2
InChIInChI=1S/C30H34BrN5O4/c1-33(2)12-5-8-29(38)36-16-22(17-36)32-28(37)19-35-18-25(24-14-21(31)9-10-26(24)35)30(39)34-13-11-23-20(15-34)6-4-7-27(23)40-3/h4-10,14,18,22H,11-13,15-17,19H2,1-3H3,(H,32,37)/b8-5+
InChIKeyNUEPHHHCLGQPGC-VMPITWQZSA-N
MW608.54 g/mol
LogP3.06
Rot. Bonds8

About 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide (PubChem CID 146630690) has the molecular formula C30H34BrN5O4 and a molecular weight of 608.54 g/mol. Its IUPAC name is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide
PubChem CID146630690
Molecular FormulaC30H34BrN5O4
Molecular Weight608.54 g/mol
Exact Mass607.18
IUPAC Name2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide
SMILESCOc1cccc2c1CCN(C(=O)c1cn(CC(=O)NC3CN(C(=O)/C=C/CN(C)C)C3)c3ccc(Br)cc13)C2
InChIInChI=1S/C30H34BrN5O4/c1-33(2)12-5-8-29(38)36-16-22(17-36)32-28(37)19-35-18-25(24-14-21(31)9-10-26(24)35)30(39)34-13-11-23-20(15-34)6-4-7-27(23)40-3/h4-10,14,18,22H,11-13,15-17,19H2,1-3H3,(H,32,37)/b8-5+
InChIKeyNUEPHHHCLGQPGC-VMPITWQZSA-N
XLogP3.06
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide (CID 146630690) is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide is COc1cccc2c1CCN(C(=O)c1cn(CC(=O)NC3CN(C(=O)/C=C/CN(C)C)C3)c3ccc(Br)cc13)C2.
What is the InChIKey of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide?
The InChIKey is NUEPHHHCLGQPGC-VMPITWQZSA-N. The full InChI is InChI=1S/C30H34BrN5O4/c1-33(2)12-5-8-29(38)36-16-22(17-36)32-28(37)19-35-18-25(24-14-21(31)9-10-26(24)35)30(39)34-13-11-23-20(15-34)6-4-7-27(23)40-3/h4-10,14,18,22H,11-13,15-17,19H2,1-3H3,(H,32,37)/b8-5+.
What are the key properties of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide?
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide has a molecular weight of 608.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 146630690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).