8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide

C28H41N3O5 — CID 154399326

IUPAC8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide
SMILESCOCCOc1cc(C(=O)N(C[C@@H]2CCCNC2)C(C)C)nc2c(OCC(=O)C(C)(C)C)cccc12
InChIInChI=1S/C28H41N3O5/c1-19(2)31(17-20-9-8-12-29-16-20)27(33)22-15-24(35-14-13-34-6)21-10-7-11-23(26(21)30-22)36-18-25(32)28(3,4)5/h7,10-11,15,19-20,29H,8-9,12-14,16-18H2,1-6H3/t20-/m1/s1
InChIKeyMVBUPXVUYZRRSP-HXUWFJFHSA-N
MW499.65 g/mol
LogP4.10
Rot. Bonds11

About 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide

8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide (PubChem CID 154399326) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide.

Molecular Properties

Compound Name8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide
PubChem CID154399326
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC Name8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide
SMILESCOCCOc1cc(C(=O)N(C[C@@H]2CCCNC2)C(C)C)nc2c(OCC(=O)C(C)(C)C)cccc12
InChIInChI=1S/C28H41N3O5/c1-19(2)31(17-20-9-8-12-29-16-20)27(33)22-15-24(35-14-13-34-6)21-10-7-11-23(26(21)30-22)36-18-25(32)28(3,4)5/h7,10-11,15,19-20,29H,8-9,12-14,16-18H2,1-6H3/t20-/m1/s1
InChIKeyMVBUPXVUYZRRSP-HXUWFJFHSA-N
XLogP4.10
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide?
The IUPAC name of 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide (CID 154399326) is 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide.
What is the SMILES notation for 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide?
The canonical SMILES for 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide is COCCOc1cc(C(=O)N(C[C@@H]2CCCNC2)C(C)C)nc2c(OCC(=O)C(C)(C)C)cccc12.
What is the InChIKey of 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide?
The InChIKey is MVBUPXVUYZRRSP-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-19(2)31(17-20-9-8-12-29-16-20)27(33)22-15-24(35-14-13-34-6)21-10-7-11-23(26(21)30-22)36-18-25(32)28(3,4)5/h7,10-11,15,19-20,29H,8-9,12-14,16-18H2,1-6H3/t20-/m1/s1.
What are the key properties of 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide?
8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide has a molecular weight of 499.65 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide is sourced from PubChem (CID 154399326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).