4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol

C₂₇H₂₉N₅O₂ — CID 167399826

About 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol

4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 167399826) has the molecular formula C₂₇H₂₉N₅O₂ and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 167399826
• Molecular Formula: C₂₇H₂₉N₅O₂
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CC(CN)Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C27H29N5O2/c1-16(13-28)34-27-30-25-11-18(24-12-21(33)10-17-4-2-3-5-22(17)24)6-9-23(25)26(31-27)32-14-19-7-8-20(15-32)29-19/h2-6,9-12,16,19-20,29,33H,7-8,13-15,28H2,1H3/t16?,19-,20+
• InChIKey: XZMFNCRUSWQGBQ-XGSMCBPESA-N
• XLogP: 3.82
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol (CID 167399826) is 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol is CC(CN)Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2ccc(-c3cc(O)cc4ccccc34)cc2n1.

What is the InChIKey of 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is XZMFNCRUSWQGBQ-XGSMCBPESA-N. The full InChI is InChI=1S/C27H29N5O2/c1-16(13-28)34-27-30-25-11-18(24-12-21(33)10-17-4-2-3-5-22(17)24)6-9-23(25)26(31-27)32-14-19-7-8-20(15-32)29-19/h2-6,9-12,16,19-20,29,33H,7-8,13-15,28H2,1H3/t16?,19-,20+.

What are the key properties of 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol?

4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 455.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-aminopropan-2-yloxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167399826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167399826 — identifiers, structure, computed properties (public domain)

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