N-(4-hydroxyphenyl)-N-(1-methylindazol-5-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

C46H46N6O6 — CID 71696224

IUPACN-(4-hydroxyphenyl)-N-(1-methylindazol-5-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
SMILESCn1ncc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C46H46N6O6/c1-48-40-14-11-34(23-32(40)27-47-48)52(33-9-12-36(53)13-10-33)46(55)39-24-42(50-15-5-4-8-41(39)50)37-25-43-44(58-21-20-57-43)26-38(37)45(54)51-28-31-7-3-2-6-30(31)22-35(51)29-49-16-18-56-19-17-49/h2-3,6-7,9-14,23-27,35,53H,4-5,8,15-22,28-29H2,1H3/t35-/m0/s1
InChIKeyDFFPSTDTLQMNOX-DHUJRADRSA-N
MW778.91 g/mol
LogP6.73
Rot. Bonds7

About N-(4-hydroxyphenyl)-N-(1-methylindazol-5-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-methylindazol-5-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 71696224) has the molecular formula C46H46N6O6 and a molecular weight of 778.91 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(1-methylindazol-5-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-methylindazol-5-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 CID71696224
Molecular FormulaC46H46N6O6
Molecular Weight778.91 g/mol
Exact Mass778.35
IUPAC NameN-(4-hydroxyphenyl)-N-(1-methylindazol-5-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
SMILESCn1ncc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCCO5)n4c3CCCC4)c3ccc(O)cc3)ccc21
InChIInChI=1S/C46H46N6O6/c1-48-40-14-11-34(23-32(40)27-47-48)52(33-9-12-36(53)13-10-33)46(55)39-24-42(50-15-5-4-8-41(39)50)37-25-43-44(58-21-20-57-43)26-38(37)45(54)51-28-31-7-3-2-6-30(31)22-35(51)29-49-16-18-56-19-17-49/h2-3,6-7,9-14,23-27,35,53H,4-5,8,15-22,28-29H2,1H3/t35-/m0/s1
InChIKeyDFFPSTDTLQMNOX-DHUJRADRSA-N
XLogP6.73
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(4-hydroxyphenyl)-N-(1-methylindazol-5-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-methylindazol-5-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-methylindazol-5-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 71696224) is N-(4-hydroxyphenyl)-N-(1-methylindazol-5-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-methylindazol-5-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-methylindazol-5-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 Cn1ncc2cc(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-methylindazol-5-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 DFFPSTDTLQMNOX-DHUJRADRSA-N. The full InChI is InChI=1S/C46H46N6O6/c1-48-40-14-11-34(23-32(40)27-47-48)52(33-9-12-36(53)13-10-33)46(55)39-24-42(50-15-5-4-8-41(39)50)37-25-43-44(58-21-20-57-43)26-38(37)45(54)51-28-31-7-3-2-6-30(31)22-35(51)29-49-16-18-56-19-17-49/h2-3,6-7,9-14,23-27,35,53H,4-5,8,15-22,28-29H2,1H3/t35-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1-methylindazol-5-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-methylindazol-5-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 778.91 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(1-methylindazol-5-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 71696224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).