6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one

C28H33N5O2 — CID 129173398

About 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one

6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 129173398) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

• Compound Name: 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one
• PubChem CID: 129173398
• Molecular Formula: C28H33N5O2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.26
• IUPAC Name: 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one
• SMILES: O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)NC2C2=CCC(c3ccc4c(c3)NC=NC4)C=C2)C1
• InChI: InChI=1S/C28H33N5O2/c34-26(21-5-6-21)32-12-9-18(15-32)16-33-25(31-28(10-11-28)27(33)35)20-3-1-19(2-4-20)22-7-8-23-14-29-17-30-24(23)13-22/h1,3-4,7-8,13,17-19,21,25,31H,2,5-6,9-12,14-16H2,(H,29,30)/t18-,19?,25?/m1/s1
• InChIKey: SXLWDDFMMFCZAT-VLNJMECTSA-N
• XLogP: 3.16
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one?

The IUPAC name of 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one (CID 129173398) is 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one.

What is the SMILES notation for 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one?

The canonical SMILES for 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one is O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)NC2C2=CCC(c3ccc4c(c3)NC=NC4)C=C2)C1.

What is the InChIKey of 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one?

The InChIKey is SXLWDDFMMFCZAT-VLNJMECTSA-N. The full InChI is InChI=1S/C28H33N5O2/c34-26(21-5-6-21)32-12-9-18(15-32)16-33-25(31-28(10-11-28)27(33)35)20-3-1-19(2-4-20)22-7-8-23-14-29-17-30-24(23)13-22/h1,3-4,7-8,13,17-19,21,25,31H,2,5-6,9-12,14-16H2,(H,29,30)/t18-,19?,25?/m1/s1.

What are the key properties of 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one?

6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 471.61 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1,4-dihydroquinazolin-7-yl)cyclohexa-1,5-dien-1-yl]-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 129173398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).