benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate

C63H78N10O4 — CID 146398776

IUPACbenzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate
SMILESCc1cnc(CN(C)C[C@H]2Cc3c(cccc3N3CCC(NC(=O)OCc4ccccc4)CC3)CN2)c(Cc2cc3c(c(N4CCC(NC(=O)OCc5ccccc5)CC4)c2)C[C@H](CN(C)Cc2ncccc2C)NC3)c1
InChIInChI=1S/C63H78N10O4/c1-44-29-50(59(67-35-44)41-71(4)39-54-33-56-49(36-65-54)18-11-19-60(56)72-25-20-52(21-26-72)68-62(74)76-42-46-14-7-5-8-15-46)30-48-31-51-37-66-55(38-70(3)40-58-45(2)13-12-24-64-58)34-57(51)61(32-48)73-27-22-53(23-28-73)69-63(75)77-43-47-16-9-6-10-17-47/h5-19,24,29,31-32,35,52-55,65-66H,20-23,25-28,30,33-34,36-43H2,1-4H3,(H,68,74)(H,69,75)/t54-,55-/m1/s1
InChIKeyPHIZTQXNCAOWLX-RMLGUUAGSA-N
MW1039.38 g/mol
LogP8.77
Rot. Bonds18

About benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate

benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate (PubChem CID 146398776) has the molecular formula C63H78N10O4 and a molecular weight of 1039.38 g/mol. Its IUPAC name is benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate
PubChem CID146398776
Molecular FormulaC63H78N10O4
Molecular Weight1039.38 g/mol
Exact Mass1038.62
IUPAC Namebenzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate
SMILESCc1cnc(CN(C)C[C@H]2Cc3c(cccc3N3CCC(NC(=O)OCc4ccccc4)CC3)CN2)c(Cc2cc3c(c(N4CCC(NC(=O)OCc5ccccc5)CC4)c2)C[C@H](CN(C)Cc2ncccc2C)NC3)c1
InChIInChI=1S/C63H78N10O4/c1-44-29-50(59(67-35-44)41-71(4)39-54-33-56-49(36-65-54)18-11-19-60(56)72-25-20-52(21-26-72)68-62(74)76-42-46-14-7-5-8-15-46)30-48-31-51-37-66-55(38-70(3)40-58-45(2)13-12-24-64-58)34-57(51)61(32-48)73-27-22-53(23-28-73)69-63(75)77-43-47-16-9-6-10-17-47/h5-19,24,29,31-32,35,52-55,65-66H,20-23,25-28,30,33-34,36-43H2,1-4H3,(H,68,74)(H,69,75)/t54-,55-/m1/s1
InChIKeyPHIZTQXNCAOWLX-RMLGUUAGSA-N
XLogP8.77
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.38
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate (CID 146398776) is benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate is Cc1cnc(CN(C)C[C@H]2Cc3c(cccc3N3CCC(NC(=O)OCc4ccccc4)CC3)CN2)c(Cc2cc3c(c(N4CCC(NC(=O)OCc5ccccc5)CC4)c2)C[C@H](CN(C)Cc2ncccc2C)NC3)c1.
What is the InChIKey of benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
The InChIKey is PHIZTQXNCAOWLX-RMLGUUAGSA-N. The full InChI is InChI=1S/C63H78N10O4/c1-44-29-50(59(67-35-44)41-71(4)39-54-33-56-49(36-65-54)18-11-19-60(56)72-25-20-52(21-26-72)68-62(74)76-42-46-14-7-5-8-15-46)30-48-31-51-37-66-55(38-70(3)40-58-45(2)13-12-24-64-58)34-57(51)61(32-48)73-27-22-53(23-28-73)69-63(75)77-43-47-16-9-6-10-17-47/h5-19,24,29,31-32,35,52-55,65-66H,20-23,25-28,30,33-34,36-43H2,1-4H3,(H,68,74)(H,69,75)/t54-,55-/m1/s1.
What are the key properties of benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate has a molecular weight of 1039.38 g/mol, XLogP of 8.77, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3R)-3-[[methyl-[[5-methyl-3-[[(3R)-3-[[methyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]-5-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-2-pyridinyl]methyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 146398776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).