N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C43H54N4O5S — CID 25047773

IUPACN-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1cccc2c(-c3cc(CNCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)c4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C43H54N4O5S/c1-27-23-38(52-7)42-33(17-13-19-37(42)51-6)40(27)35-25-30(34-24-28(2)46-29(3)41(34)43(35)48)26-44-21-10-8-9-11-22-45-53(49,50)39-20-14-15-31-32(39)16-12-18-36(31)47(4)5/h12-20,23,25,28-29,44-46,48H,8-11,21-22,24,26H2,1-7H3/t28-,29-/m1/s1
InChIKeySJNGVZUPVUYETL-FQLXRVMXSA-N
MW739.00 g/mol
LogP7.98
Rot. Bonds15

About N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 25047773) has the molecular formula C43H54N4O5S and a molecular weight of 739.00 g/mol. Its IUPAC name is N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID25047773
Molecular FormulaC43H54N4O5S
Molecular Weight739.00 g/mol
Exact Mass738.38
IUPAC NameN-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1cccc2c(-c3cc(CNCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)c4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C43H54N4O5S/c1-27-23-38(52-7)42-33(17-13-19-37(42)51-6)40(27)35-25-30(34-24-28(2)46-29(3)41(34)43(35)48)26-44-21-10-8-9-11-22-45-53(49,50)39-20-14-15-31-32(39)16-12-18-36(31)47(4)5/h12-20,23,25,28-29,44-46,48H,8-11,21-22,24,26H2,1-7H3/t28-,29-/m1/s1
InChIKeySJNGVZUPVUYETL-FQLXRVMXSA-N
XLogP7.98
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 25047773) is N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is COc1cccc2c(-c3cc(CNCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)c4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12.
What is the InChIKey of N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is SJNGVZUPVUYETL-FQLXRVMXSA-N. The full InChI is InChI=1S/C43H54N4O5S/c1-27-23-38(52-7)42-33(17-13-19-37(42)51-6)40(27)35-25-30(34-24-28(2)46-29(3)41(34)43(35)48)26-44-21-10-8-9-11-22-45-53(49,50)39-20-14-15-31-32(39)16-12-18-36(31)47(4)5/h12-20,23,25,28-29,44-46,48H,8-11,21-22,24,26H2,1-7H3/t28-,29-/m1/s1.
What are the key properties of N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 739.00 g/mol, XLogP of 7.98, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 25047773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).