3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione

C21H31N5O4 — CID 69076389

IUPAC3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILESCOCC[C@H](N)[C@H]1CN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C[C@H]1C
InChIInChI=1S/C21H31N5O4/c1-12-10-24(11-15(12)16(22)8-9-29-2)17-7-6-14-18(19(17)30-3)25(13-4-5-13)21(28)26(23)20(14)27/h6-7,12-13,15-16H,4-5,8-11,22-23H2,1-3H3/t12-,15+,16+/m1/s1
InChIKeyWTYRDLVCSKPCMR-KCXAZCMYSA-N
MW417.51 g/mol
LogP0.66
Rot. Bonds7

About 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione

3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (PubChem CID 69076389) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
PubChem CID69076389
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILESCOCC[C@H](N)[C@H]1CN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C[C@H]1C
InChIInChI=1S/C21H31N5O4/c1-12-10-24(11-15(12)16(22)8-9-29-2)17-7-6-14-18(19(17)30-3)25(13-4-5-13)21(28)26(23)20(14)27/h6-7,12-13,15-16H,4-5,8-11,22-23H2,1-3H3/t12-,15+,16+/m1/s1
InChIKeyWTYRDLVCSKPCMR-KCXAZCMYSA-N
XLogP0.66
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (CID 69076389) is 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is COCC[C@H](N)[C@H]1CN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C[C@H]1C.
What is the InChIKey of 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The InChIKey is WTYRDLVCSKPCMR-KCXAZCMYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-12-10-24(11-15(12)16(22)8-9-29-2)17-7-6-14-18(19(17)30-3)25(13-4-5-13)21(28)26(23)20(14)27/h6-7,12-13,15-16H,4-5,8-11,22-23H2,1-3H3/t12-,15+,16+/m1/s1.
What are the key properties of 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione has a molecular weight of 417.51 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 69076389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).