4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine

C27H35N5O — CID 86629231

IUPAC4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine
SMILESc1cnc2c(c1)CC[C@H]1CCCN(Cc3nc4ccccc4n3CCCN3CCOCC3)[C@@H]21
InChIInChI=1S/C27H35N5O/c1-2-9-24-23(8-1)29-25(32(24)15-5-13-30-16-18-33-19-17-30)20-31-14-4-7-22-11-10-21-6-3-12-28-26(21)27(22)31/h1-3,6,8-9,12,22,27H,4-5,7,10-11,13-20H2/t22-,27-/m1/s1
InChIKeyXKPJSZRLYABZHE-AJTFRIOCSA-N
MW445.61 g/mol
LogP4.05
Rot. Bonds6

About 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine

4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine (PubChem CID 86629231) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine
PubChem CID86629231
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine
SMILESc1cnc2c(c1)CC[C@H]1CCCN(Cc3nc4ccccc4n3CCCN3CCOCC3)[C@@H]21
InChIInChI=1S/C27H35N5O/c1-2-9-24-23(8-1)29-25(32(24)15-5-13-30-16-18-33-19-17-30)20-31-14-4-7-22-11-10-21-6-3-12-28-26(21)27(22)31/h1-3,6,8-9,12,22,27H,4-5,7,10-11,13-20H2/t22-,27-/m1/s1
InChIKeyXKPJSZRLYABZHE-AJTFRIOCSA-N
XLogP4.05
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine with MolForge

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Related Compounds

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
5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine
CID 86629229
4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 68942104
(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 86629232
3-[2-(2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]quinolin-1-ylmethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 68941967
4-[3-[2-(chloromethyl)benzimidazol-1-yl]propyl]morpholine
CID 43348277
(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68945912
N-methyl-N-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11661361
4-[[1-(3-phenylpropyl)benzimidazol-2-yl]methyl]morpholine
CID 16805688
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
N'-[[9-(3-morpholin-4-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 70964934
(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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine?
The IUPAC name of 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine (CID 86629231) is 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine is c1cnc2c(c1)CC[C@H]1CCCN(Cc3nc4ccccc4n3CCCN3CCOCC3)[C@@H]21.
What is the InChIKey of 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine?
The InChIKey is XKPJSZRLYABZHE-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H35N5O/c1-2-9-24-23(8-1)29-25(32(24)15-5-13-30-16-18-33-19-17-30)20-31-14-4-7-22-11-10-21-6-3-12-28-26(21)27(22)31/h1-3,6,8-9,12,22,27H,4-5,7,10-11,13-20H2/t22-,27-/m1/s1.
What are the key properties of 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine?
4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine has a molecular weight of 445.61 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine is sourced from PubChem (CID 86629231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).