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

C57H78N14O2 — CID 87629978

IUPAC2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1.NCCN1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1
InChIInChI=1S/C31H43N7O2.C26H35N7/c1-31(2,3)40-30(39)33-14-16-35-17-19-36(20-18-35)27-10-4-9-26-34-25(22-38(26)27)21-37-15-6-8-24-12-11-23-7-5-13-32-28(23)29(24)37;27-10-13-30-14-16-31(17-15-30)24-7-1-6-23-29-22(19-33(23)24)18-32-12-3-5-21-9-8-20-4-2-11-28-25(20)26(21)32/h4-5,7,9-10,13,22,24,29H,6,8,11-12,14-21H2,1-3H3,(H,33,39);1-2,4,6-7,11,19,21,26H,3,5,8-10,12-18,27H2/t24-,29-;21-,26-/m00/s1
InChIKeyCBDMWPFVCDXROQ-KLMPFMKKSA-N
MW991.35 g/mol
LogP6.99
Rot. Bonds11

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

2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate (PubChem CID 87629978) has the molecular formula C57H78N14O2 and a molecular weight of 991.35 g/mol. Its IUPAC name is 2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Name2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate
PubChem CID87629978
Molecular FormulaC57H78N14O2
Molecular Weight991.35 g/mol
Exact Mass990.64
IUPAC Name2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1.NCCN1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1
InChIInChI=1S/C31H43N7O2.C26H35N7/c1-31(2,3)40-30(39)33-14-16-35-17-19-36(20-18-35)27-10-4-9-26-34-25(22-38(26)27)21-37-15-6-8-24-12-11-23-7-5-13-32-28(23)29(24)37;27-10-13-30-14-16-31(17-15-30)24-7-1-6-23-29-22(19-33(23)24)18-32-12-3-5-21-9-8-20-4-2-11-28-25(20)26(21)32/h4-5,7,9-10,13,22,24,29H,6,8,11-12,14-21H2,1-3H3,(H,33,39);1-2,4,6-7,11,19,21,26H,3,5,8-10,12-18,27H2/t24-,29-;21-,26-/m00/s1
InChIKeyCBDMWPFVCDXROQ-KLMPFMKKSA-N
XLogP6.99
TPSA144.17 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.35
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of 2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate (CID 87629978) is 2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for 2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for 2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1.NCCN1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1.
What is the InChIKey of 2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is CBDMWPFVCDXROQ-KLMPFMKKSA-N. The full InChI is InChI=1S/C31H43N7O2.C26H35N7/c1-31(2,3)40-30(39)33-14-16-35-17-19-36(20-18-35)27-10-4-9-26-34-25(22-38(26)27)21-37-15-6-8-24-12-11-23-7-5-13-32-28(23)29(24)37;27-10-13-30-14-16-31(17-15-30)24-7-1-6-23-29-22(19-33(23)24)18-32-12-3-5-21-9-8-20-4-2-11-28-25(20)26(21)32/h4-5,7,9-10,13,22,24,29H,6,8,11-12,14-21H2,1-3H3,(H,33,39);1-2,4,6-7,11,19,21,26H,3,5,8-10,12-18,27H2/t24-,29-;21-,26-/m00/s1.
What are the key properties of 2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate?
2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 991.35 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethanamine;tert-butyl N-[2-[4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 87629978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).