2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid

C25H29N7O2 — CID 170344445

IUPAC2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n3nnnc3c2c1
InChIInChI=1S/C25H29N7O2/c1-15-13-18(16(2)26-20-8-6-5-7-17(20)23(33)34)21-19(14-15)22-28-29-30-32(22)24(27-21)31-11-9-25(3,4)10-12-31/h5-8,13-14,16,26H,9-12H2,1-4H3,(H,33,34)
InChIKeyPVYOYSYPTAPPAC-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.48
Rot. Bonds5

About 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid

2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid (PubChem CID 170344445) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid
PubChem CID170344445
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n3nnnc3c2c1
InChIInChI=1S/C25H29N7O2/c1-15-13-18(16(2)26-20-8-6-5-7-17(20)23(33)34)21-19(14-15)22-28-29-30-32(22)24(27-21)31-11-9-25(3,4)10-12-31/h5-8,13-14,16,26H,9-12H2,1-4H3,(H,33,34)
InChIKeyPVYOYSYPTAPPAC-UHFFFAOYSA-N
XLogP4.48
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid (CID 170344445) is 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n3nnnc3c2c1.
What is the InChIKey of 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid?
The InChIKey is PVYOYSYPTAPPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-15-13-18(16(2)26-20-8-6-5-7-17(20)23(33)34)21-19(14-15)22-28-29-30-32(22)24(27-21)31-11-9-25(3,4)10-12-31/h5-8,13-14,16,26H,9-12H2,1-4H3,(H,33,34).
What are the key properties of 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid?
2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyltetrazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170344445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).