N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide

C28H33N3O3 — CID 155562174

IUPACN-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1
InChIInChI=1S/C28H33N3O3/c1-19-5-2-3-6-23(19)20-7-9-24-22(15-20)16-21(27(29)31-24)8-10-26(32)30-17-28-12-4-13-34-25(28)11-14-33-18-28/h2-3,5-7,9,15-16,25H,4,8,10-14,17-18H2,1H3,(H2,29,31)(H,30,32)/t25-,28-/m1/s1
InChIKeyXYNBHIXLWLVKIV-LEAFIULHSA-N
MW459.59 g/mol
LogP4.43
Rot. Bonds6

About N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide

N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide (PubChem CID 155562174) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide.

Molecular Properties

Compound NameN-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide
PubChem CID155562174
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1
InChIInChI=1S/C28H33N3O3/c1-19-5-2-3-6-23(19)20-7-9-24-22(15-20)16-21(27(29)31-24)8-10-26(32)30-17-28-12-4-13-34-25(28)11-14-33-18-28/h2-3,5-7,9,15-16,25H,4,8,10-14,17-18H2,1H3,(H2,29,31)(H,30,32)/t25-,28-/m1/s1
InChIKeyXYNBHIXLWLVKIV-LEAFIULHSA-N
XLogP4.43
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide?
The IUPAC name of N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide (CID 155562174) is N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide.
What is the SMILES notation for N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide?
The canonical SMILES for N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide is Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1.
What is the InChIKey of N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide?
The InChIKey is XYNBHIXLWLVKIV-LEAFIULHSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19-5-2-3-6-23(19)20-7-9-24-22(15-20)16-21(27(29)31-24)8-10-26(32)30-17-28-12-4-13-34-25(28)11-14-33-18-28/h2-3,5-7,9,15-16,25H,4,8,10-14,17-18H2,1H3,(H2,29,31)(H,30,32)/t25-,28-/m1/s1.
What are the key properties of N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide?
N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide has a molecular weight of 459.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]propanamide is sourced from PubChem (CID 155562174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).