1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide

C23H28N4O5S — CID 169187479

IUPAC1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
SMILESC=CC(=O)N1CC[C@H](n2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)C1
InChIInChI=1S/C23H28N4O5S/c1-3-20(28)25-11-8-16(14-25)27-21(29)18-12-17(33(31,32)24-23(2)9-10-23)6-7-19(18)26(22(27)30)13-15-4-5-15/h3,6-7,12,15-16,24H,1,4-5,8-11,13-14H2,2H3/t16-/m0/s1
InChIKeyVEEKXQUYSOPWHL-INIZCTEOSA-N
MW472.57 g/mol
LogP1.36
Rot. Bonds7

About 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide

1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide (PubChem CID 169187479) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
PubChem CID169187479
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
SMILESC=CC(=O)N1CC[C@H](n2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)C1
InChIInChI=1S/C23H28N4O5S/c1-3-20(28)25-11-8-16(14-25)27-21(29)18-12-17(33(31,32)24-23(2)9-10-23)6-7-19(18)26(22(27)30)13-15-4-5-15/h3,6-7,12,15-16,24H,1,4-5,8-11,13-14H2,2H3/t16-/m0/s1
InChIKeyVEEKXQUYSOPWHL-INIZCTEOSA-N
XLogP1.36
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
CID 169187469
1-(cyclopropylmethyl)-N-[1-(difluoromethyl)cyclopropyl]-2,4-dioxo-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-6-sulfonamide
CID 170218885
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-2,4-dione
CID 169187503
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide
CID 169187451
3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187496
1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408
methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
CID 169187123
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)quinazoline-2,4-dione
CID 169187377
N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
CID 170223828
1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione
CID 170215287
N-(1-methylcyclopropyl)-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide;prop-2-enamide
CID 169187330
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398247

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide?
The IUPAC name of 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide (CID 169187479) is 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide?
The canonical SMILES for 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide is C=CC(=O)N1CC[C@H](n2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide?
The InChIKey is VEEKXQUYSOPWHL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-3-20(28)25-11-8-16(14-25)27-21(29)18-12-17(33(31,32)24-23(2)9-10-23)6-7-19(18)26(22(27)30)13-15-4-5-15/h3,6-7,12,15-16,24H,1,4-5,8-11,13-14H2,2H3/t16-/m0/s1.
What are the key properties of 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide?
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide has a molecular weight of 472.57 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide is sourced from PubChem (CID 169187479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).