[8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone

C60H72N14O5 — CID 156533210

IUPAC[8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCCc1cc(N2Cc3cnn(C)c3C2)cn2cc(C(=O)N3C[C@@H](O)C(Cc4ccccc4CN)CC3CO[C@H](C)c3cc(N4CCC(n5ccnc5)C4)cn4cc(C(=O)N5CCC(Cc6ccccc6CN)[C@H](O)C5)nc34)nc12
InChIInChI=1S/C60H72N14O5/c1-4-39-21-48(71-27-46-26-64-67(3)54(46)33-71)29-72-32-53(65-57(39)72)60(78)74-35-56(76)45(20-41-10-6-8-12-44(41)25-62)22-50(74)36-79-38(2)51-23-49(68-17-14-47(28-68)70-18-15-63-37-70)30-73-31-52(66-58(51)73)59(77)69-16-13-42(55(75)34-69)19-40-9-5-7-11-43(40)24-61/h5-12,15,18,21,23,26,29-32,37-38,42,45,47,50,55-56,75-76H,4,13-14,16-17,19-20,22,24-25,27-28,33-36,61-62H2,1-3H3/t38-,42?,45?,47?,50?,55-,56-/m1/s1
InChIKeyNAAYJKRFWFQCFW-PPJBDVGBSA-N
MW1069.33 g/mol
LogP5.64
Rot. Bonds16

About [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone

[8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone (PubChem CID 156533210) has the molecular formula C60H72N14O5 and a molecular weight of 1069.33 g/mol. Its IUPAC name is [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone
PubChem CID156533210
Molecular FormulaC60H72N14O5
Molecular Weight1069.33 g/mol
Exact Mass1068.58
IUPAC Name[8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCCc1cc(N2Cc3cnn(C)c3C2)cn2cc(C(=O)N3C[C@@H](O)C(Cc4ccccc4CN)CC3CO[C@H](C)c3cc(N4CCC(n5ccnc5)C4)cn4cc(C(=O)N5CCC(Cc6ccccc6CN)[C@H](O)C5)nc34)nc12
InChIInChI=1S/C60H72N14O5/c1-4-39-21-48(71-27-46-26-64-67(3)54(46)33-71)29-72-32-53(65-57(39)72)60(78)74-35-56(76)45(20-41-10-6-8-12-44(41)25-62)22-50(74)36-79-38(2)51-23-49(68-17-14-47(28-68)70-18-15-63-37-70)30-73-31-52(66-58(51)73)59(77)69-16-13-42(55(75)34-69)19-40-9-5-7-11-43(40)24-61/h5-12,15,18,21,23,26,29-32,37-38,42,45,47,50,55-56,75-76H,4,13-14,16-17,19-20,22,24-25,27-28,33-36,61-62H2,1-3H3/t38-,42?,45?,47?,50?,55-,56-/m1/s1
InChIKeyNAAYJKRFWFQCFW-PPJBDVGBSA-N
XLogP5.64
TPSA219.07 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.33
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone (CID 156533210) is [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone is CCc1cc(N2Cc3cnn(C)c3C2)cn2cc(C(=O)N3C[C@@H](O)C(Cc4ccccc4CN)CC3CO[C@H](C)c3cc(N4CCC(n5ccnc5)C4)cn4cc(C(=O)N5CCC(Cc6ccccc6CN)[C@H](O)C5)nc34)nc12.
What is the InChIKey of [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is NAAYJKRFWFQCFW-PPJBDVGBSA-N. The full InChI is InChI=1S/C60H72N14O5/c1-4-39-21-48(71-27-46-26-64-67(3)54(46)33-71)29-72-32-53(65-57(39)72)60(78)74-35-56(76)45(20-41-10-6-8-12-44(41)25-62)22-50(74)36-79-38(2)51-23-49(68-17-14-47(28-68)70-18-15-63-37-70)30-73-31-52(66-58(51)73)59(77)69-16-13-42(55(75)34-69)19-40-9-5-7-11-43(40)24-61/h5-12,15,18,21,23,26,29-32,37-38,42,45,47,50,55-56,75-76H,4,13-14,16-17,19-20,22,24-25,27-28,33-36,61-62H2,1-3H3/t38-,42?,45?,47?,50?,55-,56-/m1/s1.
What are the key properties of [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone?
[8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 1069.33 g/mol, XLogP of 5.64, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1R)-1-[[(5S)-4-[[2-(aminomethyl)phenyl]methyl]-1-[8-ethyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridine-2-carbonyl]-5-hydroxypiperidin-2-yl]methoxy]ethyl]-6-(3-imidazol-1-ylpyrrolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]-[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 156533210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).