prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate

C32H32N6O4 — CID 89199496

IUPACprop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate
SMILESC=C(C)OC(=O)NCC(=O)N1Cc2cc(NC(=O)c3cccnc3Nc3ccc4ccncc4c3)ccc2C(C)(C)C1
InChIInChI=1S/C32H32N6O4/c1-20(2)42-31(41)35-17-28(39)38-18-23-15-25(9-10-27(23)32(3,4)19-38)37-30(40)26-6-5-12-34-29(26)36-24-8-7-21-11-13-33-16-22(21)14-24/h5-16H,1,17-19H2,2-4H3,(H,34,36)(H,35,41)(H,37,40)
InChIKeyILNMMESTQXXHIF-UHFFFAOYSA-N
MW564.65 g/mol
LogP5.51
Rot. Bonds7

About prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate

prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate (PubChem CID 89199496) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate
PubChem CID89199496
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Nameprop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate
SMILESC=C(C)OC(=O)NCC(=O)N1Cc2cc(NC(=O)c3cccnc3Nc3ccc4ccncc4c3)ccc2C(C)(C)C1
InChIInChI=1S/C32H32N6O4/c1-20(2)42-31(41)35-17-28(39)38-18-23-15-25(9-10-27(23)32(3,4)19-38)37-30(40)26-6-5-12-34-29(26)36-24-8-7-21-11-13-33-16-22(21)14-24/h5-16H,1,17-19H2,2-4H3,(H,34,36)(H,35,41)(H,37,40)
InChIKeyILNMMESTQXXHIF-UHFFFAOYSA-N
XLogP5.51
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate (CID 89199496) is prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate is C=C(C)OC(=O)NCC(=O)N1Cc2cc(NC(=O)c3cccnc3Nc3ccc4ccncc4c3)ccc2C(C)(C)C1.
What is the InChIKey of prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate?
The InChIKey is ILNMMESTQXXHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-20(2)42-31(41)35-17-28(39)38-18-23-15-25(9-10-27(23)32(3,4)19-38)37-30(40)26-6-5-12-34-29(26)36-24-8-7-21-11-13-33-16-22(21)14-24/h5-16H,1,17-19H2,2-4H3,(H,34,36)(H,35,41)(H,37,40).
What are the key properties of prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate?
prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate has a molecular weight of 564.65 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[2-[7-[[2-(isoquinolin-7-ylamino)pyridine-3-carbonyl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 89199496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).