3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid

C30H35N5O3 — CID 10006661

IUPAC3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cnc2ccccc2c1
InChIInChI=1S/C30H35N5O3/c36-28(37)19-22(25-17-23-5-1-2-8-27(23)33-20-25)10-9-21-11-15-35(16-12-21)29(38)24-6-3-7-26(18-24)34-30-31-13-4-14-32-30/h1-3,5-8,17-18,20-22H,4,9-16,19H2,(H,36,37)(H2,31,32,34)
InChIKeyQHSMHTZSGYGVKV-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.89
Rot. Bonds8

About 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid

3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid (PubChem CID 10006661) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid.

Molecular Properties

Compound Name3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid
PubChem CID10006661
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cnc2ccccc2c1
InChIInChI=1S/C30H35N5O3/c36-28(37)19-22(25-17-23-5-1-2-8-27(23)33-20-25)10-9-21-11-15-35(16-12-21)29(38)24-6-3-7-26(18-24)34-30-31-13-4-14-32-30/h1-3,5-8,17-18,20-22H,4,9-16,19H2,(H,36,37)(H2,31,32,34)
InChIKeyQHSMHTZSGYGVKV-UHFFFAOYSA-N
XLogP4.89
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid?
The IUPAC name of 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid (CID 10006661) is 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid.
What is the SMILES notation for 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid?
The canonical SMILES for 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid is O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cnc2ccccc2c1.
What is the InChIKey of 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid?
The InChIKey is QHSMHTZSGYGVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c36-28(37)19-22(25-17-23-5-1-2-8-27(23)33-20-25)10-9-21-11-15-35(16-12-21)29(38)24-6-3-7-26(18-24)34-30-31-13-4-14-32-30/h1-3,5-8,17-18,20-22H,4,9-16,19H2,(H,36,37)(H2,31,32,34).
What are the key properties of 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid?
3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid has a molecular weight of 513.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid is sourced from PubChem (CID 10006661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).