1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine

C22H30N2OS — CID 46881630

IUPAC1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
SMILESCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1cccs1
InChIInChI=1S/C22H30N2OS/c1-22(2,3)14-7-10-18-17(12-14)21-16(9-8-15(25-21)13-23-4)20(24-18)19-6-5-11-26-19/h5-7,10-12,15-16,20-21,23-24H,8-9,13H2,1-4H3/t15-,16+,20-,21+/m1/s1
InChIKeyUSUYYJVVBRVSEY-XTCWOQMQSA-N
MW370.56 g/mol
LogP5.27
Rot. Bonds3

About 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine

1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine (PubChem CID 46881630) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
PubChem CID46881630
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
SMILESCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1cccs1
InChIInChI=1S/C22H30N2OS/c1-22(2,3)14-7-10-18-17(12-14)21-16(9-8-15(25-21)13-23-4)20(24-18)19-6-5-11-26-19/h5-7,10-12,15-16,20-21,23-24H,8-9,13H2,1-4H3/t15-,16+,20-,21+/m1/s1
InChIKeyUSUYYJVVBRVSEY-XTCWOQMQSA-N
XLogP5.27
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

4-(2,4,4-Trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 10424022
4-[2-(Trifluoromethyl)-4,4-dimethyl-1,4-dihydro-2H-3,1-benzoxazine-6-yl]-2-thiophenecarbonitrile
CID 23435580
4-Methyl-5-(2,4,4-trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 23435589
7,9-Dimethyl-4-(2-thienyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11838428
(4aS,5R,10bS)-9-tert-butyl-5-(thiophen-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11278857
(4aS,5R,10bS)-9-tert-butyl-5-(thiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11484241
5-(2,4,4-Trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 12043185
5(2-methylspiro[2H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)-4-methyl-2-thiophenecarbonitrile
CID 23435603
4-(2-Methylspiro[2H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)2-thiophenecarbonitrile
CID 23435613
1-((2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine
CID 46881628
8-Ethyl-4-(2-thienyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 6544293
8-Isopropyl-4-(2-thienyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 6544295

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine (CID 46881630) is 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine is CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1cccs1.
What is the InChIKey of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
The InChIKey is USUYYJVVBRVSEY-XTCWOQMQSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-22(2,3)14-7-10-18-17(12-14)21-16(9-8-15(25-21)13-23-4)20(24-18)19-6-5-11-26-19/h5-7,10-12,15-16,20-21,23-24H,8-9,13H2,1-4H3/t15-,16+,20-,21+/m1/s1.
What are the key properties of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine has a molecular weight of 370.56 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 46881630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).