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]-2-methylpropanamide

C29H35N3O3 — CID 155541830

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]-2-methylpropanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1
InChIInChI=1S/C29H35N3O3/c1-19-6-3-4-7-24(19)21-8-9-25-22(15-21)16-23(27(30)32-25)14-20(2)28(33)31-17-29-11-5-12-35-26(29)10-13-34-18-29/h3-4,6-9,15-16,20,26H,5,10-14,17-18H2,1-2H3,(H2,30,32)(H,31,33)/t20?,26-,29-/m1/s1
InChIKeyFQGNBTCHQHIBJD-CGYDBHIHSA-N
MW473.62 g/mol
LogP4.67
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]-2-methylpropanamide

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]-2-methylpropanamide (PubChem CID 155541830) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 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]-2-methylpropanamide.

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]-2-methylpropanamide
PubChem CID155541830
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
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]-2-methylpropanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1
InChIInChI=1S/C29H35N3O3/c1-19-6-3-4-7-24(19)21-8-9-25-22(15-21)16-23(27(30)32-25)14-20(2)28(33)31-17-29-11-5-12-35-26(29)10-13-34-18-29/h3-4,6-9,15-16,20,26H,5,10-14,17-18H2,1-2H3,(H2,30,32)(H,31,33)/t20?,26-,29-/m1/s1
InChIKeyFQGNBTCHQHIBJD-CGYDBHIHSA-N
XLogP4.67
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.67
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]-2-methylpropanamide 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]-2-methylpropanamide?
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]-2-methylpropanamide (CID 155541830) 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]-2-methylpropanamide.
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]-2-methylpropanamide?
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]-2-methylpropanamide is Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=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]-2-methylpropanamide?
The InChIKey is FQGNBTCHQHIBJD-CGYDBHIHSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-19-6-3-4-7-24(19)21-8-9-25-22(15-21)16-23(27(30)32-25)14-20(2)28(33)31-17-29-11-5-12-35-26(29)10-13-34-18-29/h3-4,6-9,15-16,20,26H,5,10-14,17-18H2,1-2H3,(H2,30,32)(H,31,33)/t20?,26-,29-/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]-2-methylpropanamide?
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]-2-methylpropanamide has a molecular weight of 473.62 g/mol, XLogP of 4.67, 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]-2-methylpropanamide is sourced from PubChem (CID 155541830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).