N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C48H51N5O6 — CID 71695788

IUPACN-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN1CCCc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C48H51N5O6/c1-49-17-6-9-33-26-36(13-16-42(33)49)53(35-11-14-38(54)15-12-35)48(56)41-27-44(51-18-5-4-10-43(41)51)39-28-45-46(59-24-23-58-45)29-40(39)47(55)52-30-34-8-3-2-7-32(34)25-37(52)31-50-19-21-57-22-20-50/h2-3,7-8,11-16,26-29,37,54H,4-6,9-10,17-25,30-31H2,1H3/t37-/m0/s1
InChIKeyDTNGEULMFKGAOM-QNGWXLTQSA-N
MW793.96 g/mol
LogP7.23
Rot. Bonds7

About N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71695788) has the molecular formula C48H51N5O6 and a molecular weight of 793.96 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71695788
Molecular FormulaC48H51N5O6
Molecular Weight793.96 g/mol
Exact Mass793.38
IUPAC NameN-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN1CCCc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C48H51N5O6/c1-49-17-6-9-33-26-36(13-16-42(33)49)53(35-11-14-38(54)15-12-35)48(56)41-27-44(51-18-5-4-10-43(41)51)39-28-45-46(59-24-23-58-45)29-40(39)47(55)52-30-34-8-3-2-7-32(34)25-37(52)31-50-19-21-57-22-20-50/h2-3,7-8,11-16,26-29,37,54H,4-6,9-10,17-25,30-31H2,1H3/t37-/m0/s1
InChIKeyDTNGEULMFKGAOM-QNGWXLTQSA-N
XLogP7.23
TPSA99.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.96
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71695788) is N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CN1CCCc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is DTNGEULMFKGAOM-QNGWXLTQSA-N. The full InChI is InChI=1S/C48H51N5O6/c1-49-17-6-9-33-26-36(13-16-42(33)49)53(35-11-14-38(54)15-12-35)48(56)41-27-44(51-18-5-4-10-43(41)51)39-28-45-46(59-24-23-58-45)29-40(39)47(55)52-30-34-8-3-2-7-32(34)25-37(52)31-50-19-21-57-22-20-50/h2-3,7-8,11-16,26-29,37,54H,4-6,9-10,17-25,30-31H2,1H3/t37-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 793.96 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71695788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).