[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H46N4O5 — CID 20600693

IUPAC[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C(=O)N(C)C)C(C)C
InChIInChI=1S/C32H46N4O5/c1-22(2)35(23(3)4)19-17-33-29(37)28-27-15-14-26(40-21-24-12-10-9-11-13-24)20-25(27)16-18-36(28)31(39)41-32(5,6)30(38)34(7)8/h9-15,20,22-23,28H,16-19,21H2,1-8H3,(H,33,37)
InChIKeyBOIVLFUUNQDGFV-UHFFFAOYSA-N
MW566.74 g/mol
LogP4.40
Rot. Bonds11

About [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 20600693) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID20600693
Molecular FormulaC32H46N4O5
Molecular Weight566.74 g/mol
Exact Mass566.35
IUPAC Name[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C(=O)N(C)C)C(C)C
InChIInChI=1S/C32H46N4O5/c1-22(2)35(23(3)4)19-17-33-29(37)28-27-15-14-26(40-21-24-12-10-9-11-13-24)20-25(27)16-18-36(28)31(39)41-32(5,6)30(38)34(7)8/h9-15,20,22-23,28H,16-19,21H2,1-8H3,(H,33,37)
InChIKeyBOIVLFUUNQDGFV-UHFFFAOYSA-N
XLogP4.40
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 20600693) is [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C(=O)N(C)C)C(C)C.
What is the InChIKey of [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BOIVLFUUNQDGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-22(2)35(23(3)4)19-17-33-29(37)28-27-15-14-26(40-21-24-12-10-9-11-13-24)20-25(27)16-18-36(28)31(39)41-32(5,6)30(38)34(7)8/h9-15,20,22-23,28H,16-19,21H2,1-8H3,(H,33,37).
What are the key properties of [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 566.74 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-2-methyl-1-oxopropan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 20600693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).