N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-(2-aminoquinolin-3-yl)-2-methylpropanamide

C22H29N3O3 — CID 155560190

IUPACN-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-(2-aminoquinolin-3-yl)-2-methylpropanamide
SMILESCC(Cc1cc2ccccc2nc1N)C(=O)NC[C@@]12CCCO[C@@H]1CCOC2
InChIInChI=1S/C22H29N3O3/c1-15(11-17-12-16-5-2-3-6-18(16)25-20(17)23)21(26)24-13-22-8-4-9-28-19(22)7-10-27-14-22/h2-3,5-6,12,15,19H,4,7-11,13-14H2,1H3,(H2,23,25)(H,24,26)/t15?,19-,22-/m1/s1
InChIKeyPHKAPBRNTVXSDM-ZGELDQQJSA-N
MW383.49 g/mol
LogP2.70
Rot. Bonds5

About N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-(2-aminoquinolin-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-aminoquinolin-3-yl)-2-methylpropanamide (PubChem CID 155560190) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 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-aminoquinolin-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-aminoquinolin-3-yl)-2-methylpropanamide
PubChem CID155560190
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-(2-aminoquinolin-3-yl)-2-methylpropanamide
SMILESCC(Cc1cc2ccccc2nc1N)C(=O)NC[C@@]12CCCO[C@@H]1CCOC2
InChIInChI=1S/C22H29N3O3/c1-15(11-17-12-16-5-2-3-6-18(16)25-20(17)23)21(26)24-13-22-8-4-9-28-19(22)7-10-27-14-22/h2-3,5-6,12,15,19H,4,7-11,13-14H2,1H3,(H2,23,25)(H,24,26)/t15?,19-,22-/m1/s1
InChIKeyPHKAPBRNTVXSDM-ZGELDQQJSA-N
XLogP2.70
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.70
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-aminoquinolin-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-aminoquinolin-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-aminoquinolin-3-yl)-2-methylpropanamide (CID 155560190) is N-[[(4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-4a-yl]methyl]-3-(2-aminoquinolin-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-aminoquinolin-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-aminoquinolin-3-yl)-2-methylpropanamide is CC(Cc1cc2ccccc2nc1N)C(=O)NC[C@@]12CCCO[C@@H]1CCOC2.
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-aminoquinolin-3-yl)-2-methylpropanamide?
The InChIKey is PHKAPBRNTVXSDM-ZGELDQQJSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15(11-17-12-16-5-2-3-6-18(16)25-20(17)23)21(26)24-13-22-8-4-9-28-19(22)7-10-27-14-22/h2-3,5-6,12,15,19H,4,7-11,13-14H2,1H3,(H2,23,25)(H,24,26)/t15?,19-,22-/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-aminoquinolin-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-aminoquinolin-3-yl)-2-methylpropanamide has a molecular weight of 383.49 g/mol, XLogP of 2.70, 5 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-aminoquinolin-3-yl)-2-methylpropanamide is sourced from PubChem (CID 155560190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).