[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid

C28H27ClFN5O2 — CID 175768494

IUPAC[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(Cl)c4CNC(=O)O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C28H27ClFN5O2/c1-16-8-18(10-19(30)9-16)23-13-33-26-3-2-17(11-21(26)27(23)35-6-4-20(31)5-7-35)22-12-32-15-25(29)24(22)14-34-28(36)37/h2-3,8-13,15,20,34H,4-7,14,31H2,1H3,(H,36,37)
InChIKeyPTWURPHRACKFEI-UHFFFAOYSA-N
MW520.01 g/mol
LogP5.76
Rot. Bonds5

About [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid

[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid (PubChem CID 175768494) has the molecular formula C28H27ClFN5O2 and a molecular weight of 520.01 g/mol. Its IUPAC name is [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid
PubChem CID175768494
Molecular FormulaC28H27ClFN5O2
Molecular Weight520.01 g/mol
Exact Mass519.18
IUPAC Name[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cncc(Cl)c4CNC(=O)O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C28H27ClFN5O2/c1-16-8-18(10-19(30)9-16)23-13-33-26-3-2-17(11-21(26)27(23)35-6-4-20(31)5-7-35)22-12-32-15-25(29)24(22)14-34-28(36)37/h2-3,8-13,15,20,34H,4-7,14,31H2,1H3,(H,36,37)
InChIKeyPTWURPHRACKFEI-UHFFFAOYSA-N
XLogP5.76
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid?
The IUPAC name of [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid (CID 175768494) is [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid?
The canonical SMILES for [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid is Cc1cc(F)cc(-c2cnc3ccc(-c4cncc(Cl)c4CNC(=O)O)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid?
The InChIKey is PTWURPHRACKFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c1-16-8-18(10-19(30)9-16)23-13-33-26-3-2-17(11-21(26)27(23)35-6-4-20(31)5-7-35)22-12-32-15-25(29)24(22)14-34-28(36)37/h2-3,8-13,15,20,34H,4-7,14,31H2,1H3,(H,36,37).
What are the key properties of [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid?
[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid has a molecular weight of 520.01 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 175768494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).