[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate

C57H76N12O2 — CID 87630783

IUPAC[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1.NCC1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1
InChIInChI=1S/C31H42N6O2.C26H34N6/c1-31(2,3)39-30(38)33-19-22-13-17-35(18-14-22)27-10-4-9-26-34-25(21-37(26)27)20-36-16-6-8-24-12-11-23-7-5-15-32-28(23)29(24)36;27-16-19-10-14-30(15-11-19)24-7-1-6-23-29-22(18-32(23)24)17-31-13-3-5-21-9-8-20-4-2-12-28-25(20)26(21)31/h4-5,7,9-10,15,21-22,24,29H,6,8,11-14,16-20H2,1-3H3,(H,33,38);1-2,4,6-7,12,18-19,21,26H,3,5,8-11,13-17,27H2/t24-,29-;21-,26-/m00/s1
InChIKeyFDEWJUPUQYQJKY-KLMPFMKKSA-N
MW961.32 g/mol
LogP9.17
Rot. Bonds9

About [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate

[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 87630783) has the molecular formula C57H76N12O2 and a molecular weight of 961.32 g/mol. Its IUPAC name is [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Name[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate
PubChem CID87630783
Molecular FormulaC57H76N12O2
Molecular Weight961.32 g/mol
Exact Mass960.62
IUPAC Name[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1.NCC1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1
InChIInChI=1S/C31H42N6O2.C26H34N6/c1-31(2,3)39-30(38)33-19-22-13-17-35(18-14-22)27-10-4-9-26-34-25(21-37(26)27)20-36-16-6-8-24-12-11-23-7-5-15-32-28(23)29(24)36;27-16-19-10-14-30(15-11-19)24-7-1-6-23-29-22(18-32(23)24)17-31-13-3-5-21-9-8-20-4-2-12-28-25(20)26(21)31/h4-5,7,9-10,15,21-22,24,29H,6,8,11-14,16-20H2,1-3H3,(H,33,38);1-2,4,6-7,12,18-19,21,26H,3,5,8-11,13-17,27H2/t24-,29-;21-,26-/m00/s1
InChIKeyFDEWJUPUQYQJKY-KLMPFMKKSA-N
XLogP9.17
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.32
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate (CID 87630783) is [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1.NCC1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1.
What is the InChIKey of [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is FDEWJUPUQYQJKY-KLMPFMKKSA-N. The full InChI is InChI=1S/C31H42N6O2.C26H34N6/c1-31(2,3)39-30(38)33-19-22-13-17-35(18-14-22)27-10-4-9-26-34-25(21-37(26)27)20-36-16-6-8-24-12-11-23-7-5-15-32-28(23)29(24)36;27-16-19-10-14-30(15-11-19)24-7-1-6-23-29-22(18-32(23)24)17-31-13-3-5-21-9-8-20-4-2-12-28-25(20)26(21)31/h4-5,7,9-10,15,21-22,24,29H,6,8,11-14,16-20H2,1-3H3,(H,33,38);1-2,4,6-7,12,18-19,21,26H,3,5,8-11,13-17,27H2/t24-,29-;21-,26-/m00/s1.
What are the key properties of [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate?
[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 961.32 g/mol, XLogP of 9.17, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methanamine;tert-butyl N-[[1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 87630783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).