5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C25H25Cl2N5O3 — CID 137416801

About 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416801) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

• Compound Name: 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
• PubChem CID: 137416801
• Molecular Formula: C25H25Cl2N5O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.13
• IUPAC Name: 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
• SMILES: O=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(c5ccc(Cl)cn5)CC4)oc3c2C2(CCCCC2)N1
• InChI: InChI=1S/C25H25Cl2N5O3/c26-16-4-5-19(28-14-16)31-8-10-32(11-9-31)23(33)18-13-15-12-17(27)21-20(22(15)35-18)25(30-24(34)29-21)6-2-1-3-7-25/h4-5,12-14H,1-3,6-11H2,(H2,29,30,34)
• InChIKey: DJRPTFZCVPCKHL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The IUPAC name of 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416801) is 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

What is the SMILES notation for 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The canonical SMILES for 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3cc(C(=O)N4CCN(c5ccc(Cl)cn5)CC4)oc3c2C2(CCCCC2)N1.

What is the InChIKey of 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

The InChIKey is DJRPTFZCVPCKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c26-16-4-5-19(28-14-16)31-8-10-32(11-9-31)23(33)18-13-15-12-17(27)21-20(22(15)35-18)25(30-24(34)29-21)6-2-1-3-7-25/h4-5,12-14H,1-3,6-11H2,(H2,29,30,34).

What are the key properties of 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?

5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 514.41 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).