(4aR,10bS)-1-[[5-(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 46884481

IUPAC(4aR,10bS)-1-[[5-(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)CC[C@@H]1CCCN(Cc3cn4c(N5CCN6CCCC6C5)cccc4n3)[C@H]21
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-CDYNYALLSA-N
MW442.61 g/mol
LogP3.91
Rot. Bonds3

About (4aR,10bS)-1-[[5-(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

(4aR,10bS)-1-[[5-(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 46884481) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is (4aR,10bS)-1-[[5-(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 Name(4aR,10bS)-1-[[5-(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 CID46884481
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name(4aR,10bS)-1-[[5-(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)CC[C@@H]1CCCN(Cc3cn4c(N5CCN6CCCC6C5)cccc4n3)[C@H]21
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-CDYNYALLSA-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 (4aR,10bS)-1-[[5-(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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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-1-[[5-(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 (4aR,10bS)-1-[[5-(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 46884481) is (4aR,10bS)-1-[[5-(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 (4aR,10bS)-1-[[5-(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 (4aR,10bS)-1-[[5-(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)CC[C@@H]1CCCN(Cc3cn4c(N5CCN6CCCC6C5)cccc4n3)[C@H]21.
What is the InChIKey of (4aR,10bS)-1-[[5-(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-CDYNYALLSA-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 (4aR,10bS)-1-[[5-(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?
(4aR,10bS)-1-[[5-(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 (4aR,10bS)-1-[[5-(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 46884481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).