3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione

C26H34N4O5 — CID 51352947

IUPAC3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1ccc2[nH]c(=O)n(CC3CCC(C(=O)N4CCN(C(=O)C5CC5)[C@@H](C)C4)CC3)c(=O)c2c1
InChIInChI=1S/C26H34N4O5/c1-16-14-28(11-12-29(16)24(32)19-7-8-19)23(31)18-5-3-17(4-6-18)15-30-25(33)21-13-20(35-2)9-10-22(21)27-26(30)34/h9-10,13,16-19H,3-8,11-12,14-15H2,1-2H3,(H,27,34)/t16-,17?,18?/m0/s1
InChIKeyOTZDDNPWGBPJAH-AOCRQIFASA-N
MW482.58 g/mol
LogP1.97
Rot. Bonds5

About 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione

3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione (PubChem CID 51352947) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione
PubChem CID51352947
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1ccc2[nH]c(=O)n(CC3CCC(C(=O)N4CCN(C(=O)C5CC5)[C@@H](C)C4)CC3)c(=O)c2c1
InChIInChI=1S/C26H34N4O5/c1-16-14-28(11-12-29(16)24(32)19-7-8-19)23(31)18-5-3-17(4-6-18)15-30-25(33)21-13-20(35-2)9-10-22(21)27-26(30)34/h9-10,13,16-19H,3-8,11-12,14-15H2,1-2H3,(H,27,34)/t16-,17?,18?/m0/s1
InChIKeyOTZDDNPWGBPJAH-AOCRQIFASA-N
XLogP1.97
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione (CID 51352947) is 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione is COc1ccc2[nH]c(=O)n(CC3CCC(C(=O)N4CCN(C(=O)C5CC5)[C@@H](C)C4)CC3)c(=O)c2c1.
What is the InChIKey of 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione?
The InChIKey is OTZDDNPWGBPJAH-AOCRQIFASA-N. The full InChI is InChI=1S/C26H34N4O5/c1-16-14-28(11-12-29(16)24(32)19-7-8-19)23(31)18-5-3-17(4-6-18)15-30-25(33)21-13-20(35-2)9-10-22(21)27-26(30)34/h9-10,13,16-19H,3-8,11-12,14-15H2,1-2H3,(H,27,34)/t16-,17?,18?/m0/s1.
What are the key properties of 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione?
3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione has a molecular weight of 482.58 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 51352947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).