N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide

C30H35N5O3 — CID 169195559

IUPACN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(CO)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C30H35N5O3/c1-29(2)27(34-26(37)21-8-10-24(33-17-21)35-14-11-19(18-36)12-15-35)30(3,4)28(29)38-23-9-7-20(16-31)25-22(23)6-5-13-32-25/h5-10,13,17,19,27-28,36H,11-12,14-15,18H2,1-4H3,(H,34,37)
InChIKeyRMXYGKVHAAGCHH-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.32
Rot. Bonds6

About N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide

N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 169195559) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
PubChem CID169195559
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(CO)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C30H35N5O3/c1-29(2)27(34-26(37)21-8-10-24(33-17-21)35-14-11-19(18-36)12-15-35)30(3,4)28(29)38-23-9-7-20(16-31)25-22(23)6-5-13-32-25/h5-10,13,17,19,27-28,36H,11-12,14-15,18H2,1-4H3,(H,34,37)
InChIKeyRMXYGKVHAAGCHH-UHFFFAOYSA-N
XLogP4.32
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide (CID 169195559) is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCC(CO)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12.
What is the InChIKey of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is RMXYGKVHAAGCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-29(2)27(34-26(37)21-8-10-24(33-17-21)35-14-11-19(18-36)12-15-35)30(3,4)28(29)38-23-9-7-20(16-31)25-22(23)6-5-13-32-25/h5-10,13,17,19,27-28,36H,11-12,14-15,18H2,1-4H3,(H,34,37).
What are the key properties of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide?
N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 169195559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).