2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
C35H42FN7 — CID 176712311
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
SMILESCC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CCC3C3=NC=CC3)C2)c2c1ccc(N)c2C#N
InChIInChI=1S/C35H42FN7/c1-22-7-12-34(32-24(22)5-6-27(38)26(32)20-37)13-8-25-29(19-34)40-31(9-14-35-11-3-16-42(35)21-23(36)18-35)41-33(25)43-17-10-30(43)28-4-2-15-39-28/h2,5-6,15,22-23,30H,3-4,7-14,16-19,21,38H2,1H3
InChIKeyUYGACVKTXUOKHG-UHFFFAOYSA-N
MW579.77 g/mol
LogP5.70
Rot. Bonds5
About 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712311) has the molecular formula C35H42FN7 and a molecular weight of 579.77 g/mol. Its IUPAC name is 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.
Molecular Properties
| Compound Name | 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile |
|---|---|
| PubChem CID | 176712311 |
| Molecular Formula | C35H42FN7 |
| Molecular Weight | 579.77 g/mol |
| Exact Mass | 579.35 |
| IUPAC Name | 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile |
| SMILES | CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CCC3C3=NC=CC3)C2)c2c1ccc(N)c2C#N |
| InChI | InChI=1S/C35H42FN7/c1-22-7-12-34(32-24(22)5-6-27(38)26(32)20-37)13-8-25-29(19-34)40-31(9-14-35-11-3-16-42(35)21-23(36)18-35)41-33(25)43-17-10-30(43)28-4-2-15-39-28/h2,5-6,15,22-23,30H,3-4,7-14,16-19,21,38H2,1H3 |
| InChIKey | UYGACVKTXUOKHG-UHFFFAOYSA-N |
| XLogP | 5.70 |
| TPSA | 94.43 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 579.77 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
The IUPAC name of 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712311) is 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.
What is the SMILES notation for 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
The canonical SMILES for 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CCC3C3=NC=CC3)C2)c2c1ccc(N)c2C#N.
What is the InChIKey of 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
The InChIKey is UYGACVKTXUOKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN7/c1-22-7-12-34(32-24(22)5-6-27(38)26(32)20-37)13-8-25-29(19-34)40-31(9-14-35-11-3-16-42(35)21-23(36)18-35)41-33(25)43-17-10-30(43)28-4-2-15-39-28/h2,5-6,15,22-23,30H,3-4,7-14,16-19,21,38H2,1H3.
What are the key properties of 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 579.77 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[2-(3H-pyrrol-2-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176712311 — identifiers, structure, computed properties (public domain)
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