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

C27H37N5 — CID 135313730

IUPAC(4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESCN1CCN(c2cccc3c2C[C@H](CN2CCC[C@H]4CCc5cccnc5[C@H]42)NC3)CC1
InChIInChI=1S/C27H37N5/c1-30-13-15-31(16-14-30)25-8-2-5-22-18-29-23(17-24(22)25)19-32-12-4-7-21-10-9-20-6-3-11-28-26(20)27(21)32/h2-3,5-6,8,11,21,23,27,29H,4,7,9-10,12-19H2,1H3/t21-,23+,27-/m0/s1
InChIKeyXIFOVNBYXGVAQJ-AIUHUKMKSA-N
MW431.63 g/mol
LogP3.25
Rot. Bonds3

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

(4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (PubChem CID 135313730) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is (4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-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,10bS)-1-[[(3R)-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
PubChem CID135313730
Molecular FormulaC27H37N5
Molecular Weight431.63 g/mol
Exact Mass431.30
IUPAC Name(4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESCN1CCN(c2cccc3c2C[C@H](CN2CCC[C@H]4CCc5cccnc5[C@H]42)NC3)CC1
InChIInChI=1S/C27H37N5/c1-30-13-15-31(16-14-30)25-8-2-5-22-18-29-23(17-24(22)25)19-32-12-4-7-21-10-9-20-6-3-11-28-26(20)27(21)32/h2-3,5-6,8,11,21,23,27,29H,4,7,9-10,12-19H2,1H3/t21-,23+,27-/m0/s1
InChIKeyXIFOVNBYXGVAQJ-AIUHUKMKSA-N
XLogP3.25
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-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

N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 57345320
(E)-N-(oxan-4-yl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 133081963
N-[(3,5-Dimethylpyridin-2-yl)methyl]-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 53321039
(R)-4-benzyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,7]naphthyridine
CID 134265735
N-(2-pyridylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 76324529
7-phenyl-N-[(3S)-piperidin-3-yl]isoquinolin-5-amine
CID 156011444
7-(4-aminophenyl)-N-piperidin-3-ylisoquinolin-5-amine
CID 156020678
4-[(1R,2S,5R)-4,4,8-trimethyl-3-azabicyclo[3.3.1]non-7-en-2-yl]quinoline
CID 155528499
N-(1-ethylpiperidin-3-yl)benzo[g]quinolin-4-amine
CID 182807
N-(2-pyridylmethyl)-N-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 9807011
(R)-N-(1-(3-Aminobenzyl)pyrrolidin-3-yl)isoquinolin-5-amine
CID 9840006
N-(2-pyridylmethyl)-N'-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine
CID 9894353

Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-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,10bS)-1-[[(3R)-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (CID 135313730) is (4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-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,10bS)-1-[[(3R)-5-(4-methylpiperazin-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,10bS)-1-[[(3R)-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is CN1CCN(c2cccc3c2C[C@H](CN2CCC[C@H]4CCc5cccnc5[C@H]42)NC3)CC1.
What is the InChIKey of (4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The InChIKey is XIFOVNBYXGVAQJ-AIUHUKMKSA-N. The full InChI is InChI=1S/C27H37N5/c1-30-13-15-31(16-14-30)25-8-2-5-22-18-29-23(17-24(22)25)19-32-12-4-7-21-10-9-20-6-3-11-28-26(20)27(21)32/h2-3,5-6,8,11,21,23,27,29H,4,7,9-10,12-19H2,1H3/t21-,23+,27-/m0/s1.
What are the key properties of (4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
(4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-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 431.63 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-1-[[(3R)-5-(4-methylpiperazin-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 135313730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).