(4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

C27H36N4 — CID 161424442

IUPAC(4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESc1cnc2c(c1)CC[C@@H]1CCCN(C[C@H]3Cc4c(cccc4N4CCCCC4)CN3)[C@@H]21
InChIInChI=1S/C27H36N4/c1-2-14-30(15-3-1)25-10-4-7-22-18-29-23(17-24(22)25)19-31-16-6-9-21-12-11-20-8-5-13-28-26(20)27(21)31/h4-5,7-8,10,13,21,23,27,29H,1-3,6,9,11-12,14-19H2/t21-,23+,27+/m0/s1
InChIKeyCTTRQLKLICIUSP-VBANMALSSA-N
MW416.61 g/mol
LogP4.49
Rot. Bonds3

About (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

(4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (PubChem CID 161424442) has the molecular formula C27H36N4 and a molecular weight of 416.61 g/mol. Its IUPAC name is (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.

Molecular Properties

Compound Name(4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
PubChem CID161424442
Molecular FormulaC27H36N4
Molecular Weight416.61 g/mol
Exact Mass416.29
IUPAC Name(4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESc1cnc2c(c1)CC[C@@H]1CCCN(C[C@H]3Cc4c(cccc4N4CCCCC4)CN3)[C@@H]21
InChIInChI=1S/C27H36N4/c1-2-14-30(15-3-1)25-10-4-7-22-18-29-23(17-24(22)25)19-31-16-6-9-21-12-11-20-8-5-13-28-26(20)27(21)31/h4-5,7-8,10,13,21,23,27,29H,1-3,6,9,11-12,14-19H2/t21-,23+,27+/m0/s1
InChIKeyCTTRQLKLICIUSP-VBANMALSSA-N
XLogP4.49
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline with MolForge

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Related Compounds

4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine
CID 146398753
(8S)-N-[[(3S)-5-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 159315888
(4aR,10bR)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68944303
N-methyl-N-[[(3R)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398708
N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-1-[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine
CID 158615476
(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68945912
(8S)-N-[[(3R)-5-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146399110
(8S)-N-[[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398898
4-[(3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazine-1-carboxylic acid
CID 174980342
N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline
CID 142416797
(4aR,10bS)-1-[[5-(4-piperidin-1-ylpiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 11853379
(8S)-N-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-(3-piperidin-4-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 166488267

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The IUPAC name of (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (CID 161424442) is (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.
What is the SMILES notation for (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The canonical SMILES for (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is c1cnc2c(c1)CC[C@@H]1CCCN(C[C@H]3Cc4c(cccc4N4CCCCC4)CN3)[C@@H]21.
What is the InChIKey of (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The InChIKey is CTTRQLKLICIUSP-VBANMALSSA-N. The full InChI is InChI=1S/C27H36N4/c1-2-14-30(15-3-1)25-10-4-7-22-18-29-23(17-24(22)25)19-31-16-6-9-21-12-11-20-8-5-13-28-26(20)27(21)31/h4-5,7-8,10,13,21,23,27,29H,1-3,6,9,11-12,14-19H2/t21-,23+,27+/m0/s1.
What are the key properties of (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
(4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline has a molecular weight of 416.61 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-1-[[(3R)-5-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is sourced from PubChem (CID 161424442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).