1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid

C27H30N8O4 — CID 155391015

IUPAC1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ncc(C(=O)N2CCC(C(=O)O)CC2)cn1
InChIInChI=1S/C27H30N8O4/c28-24-22(11-21(31-32-24)20-3-1-2-4-23(20)36)34-14-18-5-6-19(15-34)35(18)27-29-12-17(13-30-27)25(37)33-9-7-16(8-10-33)26(38)39/h1-4,11-13,16,18-19,36H,5-10,14-15H2,(H2,28,32)(H,38,39)
InChIKeyONBCXMPFXOCFAG-UHFFFAOYSA-N
MW530.59 g/mol
LogP2.02
Rot. Bonds5

About 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid

1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid (PubChem CID 155391015) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
PubChem CID155391015
Molecular FormulaC27H30N8O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Name1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ncc(C(=O)N2CCC(C(=O)O)CC2)cn1
InChIInChI=1S/C27H30N8O4/c28-24-22(11-21(31-32-24)20-3-1-2-4-23(20)36)34-14-18-5-6-19(15-34)35(18)27-29-12-17(13-30-27)25(37)33-9-7-16(8-10-33)26(38)39/h1-4,11-13,16,18-19,36H,5-10,14-15H2,(H2,28,32)(H,38,39)
InChIKeyONBCXMPFXOCFAG-UHFFFAOYSA-N
XLogP2.02
TPSA161.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid (CID 155391015) is 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ncc(C(=O)N2CCC(C(=O)O)CC2)cn1.
What is the InChIKey of 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is ONBCXMPFXOCFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4/c28-24-22(11-21(31-32-24)20-3-1-2-4-23(20)36)34-14-18-5-6-19(15-34)35(18)27-29-12-17(13-30-27)25(37)33-9-7-16(8-10-33)26(38)39/h1-4,11-13,16,18-19,36H,5-10,14-15H2,(H2,28,32)(H,38,39).
What are the key properties of 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid?
1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 530.59 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155391015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).