3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione

C24H29N5O3 — CID 69071566

IUPAC3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
SMILESCc1c(N2CCC([C@H](N)COc3ccccc3)C2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C24H29N5O3/c1-15-21(10-9-19-22(15)28(17-7-8-17)24(31)29(26)23(19)30)27-12-11-16(13-27)20(25)14-32-18-5-3-2-4-6-18/h2-6,9-10,16-17,20H,7-8,11-14,25-26H2,1H3/t16?,20-/m1/s1
InChIKeyNHGOJIPQFLMSPA-OTOKDRCRSA-N
MW435.53 g/mol
LogP1.75
Rot. Bonds6

About 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione

3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione (PubChem CID 69071566) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
PubChem CID69071566
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
SMILESCc1c(N2CCC([C@H](N)COc3ccccc3)C2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C24H29N5O3/c1-15-21(10-9-19-22(15)28(17-7-8-17)24(31)29(26)23(19)30)27-12-11-16(13-27)20(25)14-32-18-5-3-2-4-6-18/h2-6,9-10,16-17,20H,7-8,11-14,25-26H2,1H3/t16?,20-/m1/s1
InChIKeyNHGOJIPQFLMSPA-OTOKDRCRSA-N
XLogP1.75
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-7-[(3R)-3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
CID 69071560
3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
CID 67014013
3-amino-7-[3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 69075195
3-amino-7-[(3S)-3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 91486300
3-amino-1-cyclopropyl-7-[3-[1-[ethyl(2-isocyanoethyl)amino]ethyl]pyrrolidin-1-yl]-8-methylquinazoline-2,4-dione
CID 58944942
3-amino-7-[4-[(1S)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 69076905
3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 69075492
3-amino-7-[(3R,4R)-3-[(2S)-2-amino-2-ethoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
CID 67013710
3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 67013818
3-amino-1-cyclopropyl-7-[3-(1,2-dihydroxyethyl)piperidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11372720
3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
CID 67013357
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methylquinolin-2-one
CID 130276547

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione (CID 69071566) is 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione is Cc1c(N2CCC([C@H](N)COc3ccccc3)C2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
The InChIKey is NHGOJIPQFLMSPA-OTOKDRCRSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-15-21(10-9-19-22(15)28(17-7-8-17)24(31)29(26)23(19)30)27-12-11-16(13-27)20(25)14-32-18-5-3-2-4-6-18/h2-6,9-10,16-17,20H,7-8,11-14,25-26H2,1H3/t16?,20-/m1/s1.
What are the key properties of 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione?
3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione has a molecular weight of 435.53 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 69071566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).