3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione

C21H31N5O4 — CID 69091782

IUPAC3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILESCOC[C@@H](N)C1CN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)CC1(C)C
InChIInChI=1S/C21H31N5O4/c1-21(2)11-24(9-14(21)15(22)10-29-3)16-8-7-13-17(18(16)30-4)25(12-5-6-12)20(28)26(23)19(13)27/h7-8,12,14-15H,5-6,9-11,22-23H2,1-4H3/t14?,15-/m1/s1
InChIKeyKTLFAJDXCLIXKC-YSSOQSIOSA-N
MW417.51 g/mol
LogP0.66
Rot. Bonds6

About 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione

3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (PubChem CID 69091782) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
PubChem CID69091782
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
SMILESCOC[C@@H](N)C1CN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)CC1(C)C
InChIInChI=1S/C21H31N5O4/c1-21(2)11-24(9-14(21)15(22)10-29-3)16-8-7-13-17(18(16)30-4)25(12-5-6-12)20(28)26(23)19(13)27/h7-8,12,14-15H,5-6,9-11,22-23H2,1-4H3/t14?,15-/m1/s1
InChIKeyKTLFAJDXCLIXKC-YSSOQSIOSA-N
XLogP0.66
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
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-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione (CID 69091782) is 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is COC[C@@H](N)C1CN(c2ccc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)CC1(C)C.
What is the InChIKey of 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
The InChIKey is KTLFAJDXCLIXKC-YSSOQSIOSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-21(2)11-24(9-14(21)15(22)10-29-3)16-8-7-13-17(18(16)30-4)25(12-5-6-12)20(28)26(23)19(13)27/h7-8,12,14-15H,5-6,9-11,22-23H2,1-4H3/t14?,15-/m1/s1.
What are the key properties of 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione?
3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione has a molecular weight of 417.51 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 69091782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).