(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

C20H22N4 — CID 68945912

IUPAC(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESc1cnc2c(c1)CC[C@@H]1CCCN(Cc3nc4ccccc4[nH]3)[C@@H]21
InChIInChI=1S/C20H22N4/c1-2-8-17-16(7-1)22-18(23-17)13-24-12-4-6-15-10-9-14-5-3-11-21-19(14)20(15)24/h1-3,5,7-8,11,15,20H,4,6,9-10,12-13H2,(H,22,23)/t15-,20+/m0/s1
InChIKeyDHTOXYDZAQVERB-MGPUTAFESA-N
MW318.42 g/mol
LogP3.86
Rot. Bonds2

About (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (PubChem CID 68945912) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.

Molecular Properties

Compound Name(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
PubChem CID68945912
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESc1cnc2c(c1)CC[C@@H]1CCCN(Cc3nc4ccccc4[nH]3)[C@@H]21
InChIInChI=1S/C20H22N4/c1-2-8-17-16(7-1)22-18(23-17)13-24-12-4-6-15-10-9-14-5-3-11-21-19(14)20(15)24/h1-3,5,7-8,11,15,20H,4,6,9-10,12-13H2,(H,22,23)/t15-,20+/m0/s1
InChIKeyDHTOXYDZAQVERB-MGPUTAFESA-N
XLogP3.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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-[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,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butan-1-amine
CID 11856257
4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 68942104
2-[(2-phenylpyrrolidin-1-yl)methyl]-1H-benzimidazole
CID 175651550
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
N-(1H-benzimidazol-2-ylmethyl)-N-(1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
CID 139988569
1-[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-2-yl]cyclopropan-1-ol
CID 138383651
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
(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
1-N-(1H-benzimidazol-2-ylmethyl)-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]cyclohexane-1,4-diamine
CID 91561552

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The IUPAC name of (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (CID 68945912) is (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.
What is the SMILES notation for (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The canonical SMILES for (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is c1cnc2c(c1)CC[C@@H]1CCCN(Cc3nc4ccccc4[nH]3)[C@@H]21.
What is the InChIKey of (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The InChIKey is DHTOXYDZAQVERB-MGPUTAFESA-N. The full InChI is InChI=1S/C20H22N4/c1-2-8-17-16(7-1)22-18(23-17)13-24-12-4-6-15-10-9-14-5-3-11-21-19(14)20(15)24/h1-3,5,7-8,11,15,20H,4,6,9-10,12-13H2,(H,22,23)/t15-,20+/m0/s1.
What are the key properties of (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline has a molecular weight of 318.42 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is sourced from PubChem (CID 68945912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).