(2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole

C48H66N6 — CID 129200809

IUPAC(2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole
SMILESc1cc2nc([C@@H]3C[C@@H]4CCCCC[C@@H]4N3)[nH]c2cc1C1C[C@H]2CC[C@@H]1CC[C@@H]1CC[C@H](CC2)C(c2ccc3nc([C@@H]4C[C@@H]5CCCCC[C@@H]5N4)[nH]c3c2)C1
InChIInChI=1S/C48H66N6/c1-3-7-35-27-45(49-39(35)9-5-1)47-51-41-21-19-33(25-43(41)53-47)37-23-29-11-15-31(37)17-13-30-12-16-32(18-14-29)38(24-30)34-20-22-42-44(26-34)54-48(52-42)46-28-36-8-4-2-6-10-40(36)50-46/h19-22,25-26,29-32,35-40,45-46,49-50H,1-18,23-24,27-28H2,(H,51,53)(H,52,54)/t29-,30-,31+,32+,35-,36-,37?,38?,39-,40-,45-,46-/m0/s1
InChIKeySASMNLDHOQTLTN-VMTHBDFESA-N
MW727.10 g/mol
LogP11.68
Rot. Bonds4

About (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole

(2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole (PubChem CID 129200809) has the molecular formula C48H66N6 and a molecular weight of 727.10 g/mol. Its IUPAC name is (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name(2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole
PubChem CID129200809
Molecular FormulaC48H66N6
Molecular Weight727.10 g/mol
Exact Mass726.53
IUPAC Name(2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole
SMILESc1cc2nc([C@@H]3C[C@@H]4CCCCC[C@@H]4N3)[nH]c2cc1C1C[C@H]2CC[C@@H]1CC[C@@H]1CC[C@H](CC2)C(c2ccc3nc([C@@H]4C[C@@H]5CCCCC[C@@H]5N4)[nH]c3c2)C1
InChIInChI=1S/C48H66N6/c1-3-7-35-27-45(49-39(35)9-5-1)47-51-41-21-19-33(25-43(41)53-47)37-23-29-11-15-31(37)17-13-30-12-16-32(18-14-29)38(24-30)34-20-22-42-44(26-34)54-48(52-42)46-28-36-8-4-2-6-10-40(36)50-46/h19-22,25-26,29-32,35-40,45-46,49-50H,1-18,23-24,27-28H2,(H,51,53)(H,52,54)/t29-,30-,31+,32+,35-,36-,37?,38?,39-,40-,45-,46-/m0/s1
InChIKeySASMNLDHOQTLTN-VMTHBDFESA-N
XLogP11.68
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.10
LogP ≤ 511.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole with MolForge

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Related Compounds

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CID 9846082
CID 9910390
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CID 9912477
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CID 11743266
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CID 456606
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CID 9911794
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CID 10050304
CID 10050304
CID 10477610
CID 10477610

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole?
The IUPAC name of (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole (CID 129200809) is (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole.
What is the SMILES notation for (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole?
The canonical SMILES for (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole is c1cc2nc([C@@H]3C[C@@H]4CCCCC[C@@H]4N3)[nH]c2cc1C1C[C@H]2CC[C@@H]1CC[C@@H]1CC[C@H](CC2)C(c2ccc3nc([C@@H]4C[C@@H]5CCCCC[C@@H]5N4)[nH]c3c2)C1.
What is the InChIKey of (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole?
The InChIKey is SASMNLDHOQTLTN-VMTHBDFESA-N. The full InChI is InChI=1S/C48H66N6/c1-3-7-35-27-45(49-39(35)9-5-1)47-51-41-21-19-33(25-43(41)53-47)37-23-29-11-15-31(37)17-13-30-12-16-32(18-14-29)38(24-30)34-20-22-42-44(26-34)54-48(52-42)46-28-36-8-4-2-6-10-40(36)50-46/h19-22,25-26,29-32,35-40,45-46,49-50H,1-18,23-24,27-28H2,(H,51,53)(H,52,54)/t29-,30-,31+,32+,35-,36-,37?,38?,39-,40-,45-,46-/m0/s1.
What are the key properties of (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole?
(2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole has a molecular weight of 727.10 g/mol, XLogP of 11.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(2S,3aS,8aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 129200809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).