1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

C27H34N6 — CID 69481664

IUPAC1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESc1cnc2c(c1)CCC1CCCN(Cc3cn4c(N5CCN6CCC[C@H]6C5)cccc4n3)C21
InChIInChI=1S/C27H34N6/c1-8-24-29-22(18-33(24)25(9-1)31-16-15-30-13-4-7-23(30)19-31)17-32-14-3-6-21-11-10-20-5-2-12-28-26(20)27(21)32/h1-2,5,8-9,12,18,21,23,27H,3-4,6-7,10-11,13-17,19H2/t21?,23-,27?/m0/s1
InChIKeyJQRMXKBXTJQYNI-DWNDAPBDSA-N
MW442.61 g/mol
LogP3.91
Rot. Bonds3

About 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (PubChem CID 69481664) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.

Molecular Properties

Compound Name1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
PubChem CID69481664
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESc1cnc2c(c1)CCC1CCCN(Cc3cn4c(N5CCN6CCC[C@H]6C5)cccc4n3)C21
InChIInChI=1S/C27H34N6/c1-8-24-29-22(18-33(24)25(9-1)31-16-15-30-13-4-7-23(30)19-31)17-32-14-3-6-21-11-10-20-5-2-12-28-26(20)27(21)32/h1-2,5,8-9,12,18,21,23,27H,3-4,6-7,10-11,13-17,19H2/t21?,23-,27?/m0/s1
InChIKeyJQRMXKBXTJQYNI-DWNDAPBDSA-N
XLogP3.91
TPSA39.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline with MolForge

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Related Compounds

(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
tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate
CID 143290241
N-[[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 11509653
(8S)-N-[[5-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 159098315
(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
(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68945912
(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 86629232
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]imidazo[1,2-a]pyridine;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine;N,N-dimethyl-1-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-amine;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 162139874
N-[[5-(1,4-diazepan-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545595
tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 11855712
(8S)-N-[[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11627977
4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butan-1-amine
CID 11856257

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The IUPAC name of 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (CID 69481664) is 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.
What is the SMILES notation for 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The canonical SMILES for 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is c1cnc2c(c1)CCC1CCCN(Cc3cn4c(N5CCN6CCC[C@H]6C5)cccc4n3)C21.
What is the InChIKey of 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The InChIKey is JQRMXKBXTJQYNI-DWNDAPBDSA-N. The full InChI is InChI=1S/C27H34N6/c1-8-24-29-22(18-33(24)25(9-1)31-16-15-30-13-4-7-23(30)19-31)17-32-14-3-6-21-11-10-20-5-2-12-28-26(20)27(21)32/h1-2,5,8-9,12,18,21,23,27H,3-4,6-7,10-11,13-17,19H2/t21?,23-,27?/m0/s1.
What are the key properties of 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline has a molecular weight of 442.61 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is sourced from PubChem (CID 69481664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).