N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide

C27H39N3O3S — CID 46881664

IUPACN-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide
SMILESCC(C)c1ccc2c(c1)[C@H]1O[C@@H](CNS(=O)(=O)CCCN(C)C)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C27H39N3O3S/c1-19(2)21-11-14-25-24(17-21)27-23(26(29-25)20-9-6-5-7-10-20)13-12-22(33-27)18-28-34(31,32)16-8-15-30(3)4/h5-7,9-11,14,17,19,22-23,26-29H,8,12-13,15-16,18H2,1-4H3/t22-,23+,26+,27+/m1/s1
InChIKeyFBIGJOOZDUWKCV-DTBHQADXSA-N
MW485.69 g/mol
LogP4.68
Rot. Bonds9

About N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide (PubChem CID 46881664) has the molecular formula C27H39N3O3S and a molecular weight of 485.69 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide
PubChem CID46881664
Molecular FormulaC27H39N3O3S
Molecular Weight485.69 g/mol
Exact Mass485.27
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide
SMILESCC(C)c1ccc2c(c1)[C@H]1O[C@@H](CNS(=O)(=O)CCCN(C)C)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C27H39N3O3S/c1-19(2)21-11-14-25-24(17-21)27-23(26(29-25)20-9-6-5-7-10-20)13-12-22(33-27)18-28-34(31,32)16-8-15-30(3)4/h5-7,9-11,14,17,19,22-23,26-29H,8,12-13,15-16,18H2,1-4H3/t22-,23+,26+,27+/m1/s1
InChIKeyFBIGJOOZDUWKCV-DTBHQADXSA-N
XLogP4.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide (CID 46881664) is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide is CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CNS(=O)(=O)CCCN(C)C)CC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide?
The InChIKey is FBIGJOOZDUWKCV-DTBHQADXSA-N. The full InChI is InChI=1S/C27H39N3O3S/c1-19(2)21-11-14-25-24(17-21)27-23(26(29-25)20-9-6-5-7-10-20)13-12-22(33-27)18-28-34(31,32)16-8-15-30(3)4/h5-7,9-11,14,17,19,22-23,26-29H,8,12-13,15-16,18H2,1-4H3/t22-,23+,26+,27+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide?
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide has a molecular weight of 485.69 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(dimethylamino)propane-1-sulfonamide is sourced from PubChem (CID 46881664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).