benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate

C58H73N9O3 — CID 146398827

IUPACbenzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate
SMILESCN1Cc2cccc(N3CCOCC3)c2C[C@@H]1CN(C)[C@H]1CCCc2c(-c3cc4c(c(N5CCC(NC(=O)OCc6ccccc6)CC5)c3)C[C@@H](CN(C)[C@H]3CCCc5cccnc53)NC4)ccnc21
InChIInChI=1S/C58H73N9O3/c1-63-36-42-14-8-17-52(67-27-29-69-30-28-67)51(42)34-47(63)38-65(3)54-19-9-16-49-48(20-24-60-57(49)54)43-31-44-35-61-46(37-64(2)53-18-7-13-41-15-10-23-59-56(41)53)33-50(44)55(32-43)66-25-21-45(22-26-66)62-58(68)70-39-40-11-5-4-6-12-40/h4-6,8,10-12,14-15,17,20,23-24,31-32,45-47,53-54,61H,7,9,13,16,18-19,21-22,25-30,33-39H2,1-3H3,(H,62,68)/t46-,47+,53-,54-/m0/s1
InChIKeyFTYFHVILFLCGQY-LEPSDQNUSA-N
MW944.28 g/mol
LogP8.27
Rot. Bonds12

About benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate

benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate (PubChem CID 146398827) has the molecular formula C58H73N9O3 and a molecular weight of 944.28 g/mol. Its IUPAC name is benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate
PubChem CID146398827
Molecular FormulaC58H73N9O3
Molecular Weight944.28 g/mol
Exact Mass943.58
IUPAC Namebenzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate
SMILESCN1Cc2cccc(N3CCOCC3)c2C[C@@H]1CN(C)[C@H]1CCCc2c(-c3cc4c(c(N5CCC(NC(=O)OCc6ccccc6)CC5)c3)C[C@@H](CN(C)[C@H]3CCCc5cccnc53)NC4)ccnc21
InChIInChI=1S/C58H73N9O3/c1-63-36-42-14-8-17-52(67-27-29-69-30-28-67)51(42)34-47(63)38-65(3)54-19-9-16-49-48(20-24-60-57(49)54)43-31-44-35-61-46(37-64(2)53-18-7-13-41-15-10-23-59-56(41)53)33-50(44)55(32-43)66-25-21-45(22-26-66)62-58(68)70-39-40-11-5-4-6-12-40/h4-6,8,10-12,14-15,17,20,23-24,31-32,45-47,53-54,61H,7,9,13,16,18-19,21-22,25-30,33-39H2,1-3H3,(H,62,68)/t46-,47+,53-,54-/m0/s1
InChIKeyFTYFHVILFLCGQY-LEPSDQNUSA-N
XLogP8.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.28
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]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-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate (CID 146398827) is benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate is CN1Cc2cccc(N3CCOCC3)c2C[C@@H]1CN(C)[C@H]1CCCc2c(-c3cc4c(c(N5CCC(NC(=O)OCc6ccccc6)CC5)c3)C[C@@H](CN(C)[C@H]3CCCc5cccnc53)NC4)ccnc21.
What is the InChIKey of benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
The InChIKey is FTYFHVILFLCGQY-LEPSDQNUSA-N. The full InChI is InChI=1S/C58H73N9O3/c1-63-36-42-14-8-17-52(67-27-29-69-30-28-67)51(42)34-47(63)38-65(3)54-19-9-16-49-48(20-24-60-57(49)54)43-31-44-35-61-46(37-64(2)53-18-7-13-41-15-10-23-59-56(41)53)33-50(44)55(32-43)66-25-21-45(22-26-66)62-58(68)70-39-40-11-5-4-6-12-40/h4-6,8,10-12,14-15,17,20,23-24,31-32,45-47,53-54,61H,7,9,13,16,18-19,21-22,25-30,33-39H2,1-3H3,(H,62,68)/t46-,47+,53-,54-/m0/s1.
What are the key properties of benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate?
benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate has a molecular weight of 944.28 g/mol, XLogP of 8.27, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3S)-7-[(8S)-8-[methyl-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amino]-5,6,7,8-tetrahydroquinolin-4-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 146398827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).