1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one

C30H37N7O2S2 — CID 163270082

IUPAC1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3C[C@@H](OC)[C@@H](NC)C3=S)nc3c2CC[C@@H](N2CCCc4ccccc42)C3)CC1=S
InChIInChI=1S/C30H37N7O2S2/c1-4-25(38)36-15-14-34(18-26(36)40)28-21-12-11-20(35-13-7-9-19-8-5-6-10-23(19)35)16-22(21)32-30(33-28)37-17-24(39-3)27(31-2)29(37)41/h4-6,8,10,20,24,27,31H,1,7,9,11-18H2,2-3H3/t20-,24-,27-/m1/s1
InChIKeyHLSFIGHVGSVJSP-ZJSFPPFMSA-N
MW591.81 g/mol
LogP2.70
Rot. Bonds6

About 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one

1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one (PubChem CID 163270082) has the molecular formula C30H37N7O2S2 and a molecular weight of 591.81 g/mol. Its IUPAC name is 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one
PubChem CID163270082
Molecular FormulaC30H37N7O2S2
Molecular Weight591.81 g/mol
Exact Mass591.25
IUPAC Name1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3C[C@@H](OC)[C@@H](NC)C3=S)nc3c2CC[C@@H](N2CCCc4ccccc42)C3)CC1=S
InChIInChI=1S/C30H37N7O2S2/c1-4-25(38)36-15-14-34(18-26(36)40)28-21-12-11-20(35-13-7-9-19-8-5-6-10-23(19)35)16-22(21)32-30(33-28)37-17-24(39-3)27(31-2)29(37)41/h4-6,8,10,20,24,27,31H,1,7,9,11-18H2,2-3H3/t20-,24-,27-/m1/s1
InChIKeyHLSFIGHVGSVJSP-ZJSFPPFMSA-N
XLogP2.70
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.81
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270551
2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270238
1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156898297
2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270327
acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156898296
2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156898397
2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270587
2-[(2S)-4-[(7R)-2-(3-aminopyrrolidin-1-yl)-7-(3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270531
2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156898437
methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 167030957
2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-oxobutylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270445
methyl 1-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 163270702

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one (CID 163270082) is 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3C[C@@H](OC)[C@@H](NC)C3=S)nc3c2CC[C@@H](N2CCCc4ccccc42)C3)CC1=S.
What is the InChIKey of 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HLSFIGHVGSVJSP-ZJSFPPFMSA-N. The full InChI is InChI=1S/C30H37N7O2S2/c1-4-25(38)36-15-14-34(18-26(36)40)28-21-12-11-20(35-13-7-9-19-8-5-6-10-23(19)35)16-22(21)32-30(33-28)37-17-24(39-3)27(31-2)29(37)41/h4-6,8,10,20,24,27,31H,1,7,9,11-18H2,2-3H3/t20-,24-,27-/m1/s1.
What are the key properties of 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one?
1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one has a molecular weight of 591.81 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-3-(methylamino)-2-sulfanylidenepyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-2-sulfanylidenepiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163270082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).