N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C47H48N6O5 — CID 71696620

IUPACN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-c2cc(C(=O)N(c4ccc(O)cc4)c4ccc5c(ccn5C)c4)c4n2CCCC4)OCO3)CC1
InChIInChI=1S/C47H48N6O5/c1-48-19-21-50(22-20-48)29-36-23-31-7-3-4-8-33(31)28-52(36)46(55)39-27-45-44(57-30-58-45)26-38(39)43-25-40(42-9-5-6-17-51(42)43)47(56)53(34-10-13-37(54)14-11-34)35-12-15-41-32(24-35)16-18-49(41)2/h3-4,7-8,10-16,18,24-27,36,54H,5-6,9,17,19-23,28-30H2,1-2H3/t36-/m0/s1
InChIKeyGRIOZMZDFYXBBZ-BHVANESWSA-N
MW776.94 g/mol
LogP7.21
Rot. Bonds7

About N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 71696620) has the molecular formula C47H48N6O5 and a molecular weight of 776.94 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID71696620
Molecular FormulaC47H48N6O5
Molecular Weight776.94 g/mol
Exact Mass776.37
IUPAC NameN-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-c2cc(C(=O)N(c4ccc(O)cc4)c4ccc5c(ccn5C)c4)c4n2CCCC4)OCO3)CC1
InChIInChI=1S/C47H48N6O5/c1-48-19-21-50(22-20-48)29-36-23-31-7-3-4-8-33(31)28-52(36)46(55)39-27-45-44(57-30-58-45)26-38(39)43-25-40(42-9-5-6-17-51(42)43)47(56)53(34-10-13-37(54)14-11-34)35-12-15-41-32(24-35)16-18-49(41)2/h3-4,7-8,10-16,18,24-27,36,54H,5-6,9,17,19-23,28-30H2,1-2H3/t36-/m0/s1
InChIKeyGRIOZMZDFYXBBZ-BHVANESWSA-N
XLogP7.21
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-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-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 71696620) is N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-c2cc(C(=O)N(c4ccc(O)cc4)c4ccc5c(ccn5C)c4)c4n2CCCC4)OCO3)CC1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is GRIOZMZDFYXBBZ-BHVANESWSA-N. The full InChI is InChI=1S/C47H48N6O5/c1-48-19-21-50(22-20-48)29-36-23-31-7-3-4-8-33(31)28-52(36)46(55)39-27-45-44(57-30-58-45)26-38(39)43-25-40(42-9-5-6-17-51(42)43)47(56)53(34-10-13-37(54)14-11-34)35-12-15-41-32(24-35)16-18-49(41)2/h3-4,7-8,10-16,18,24-27,36,54H,5-6,9,17,19-23,28-30H2,1-2H3/t36-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-N-(1-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 776.94 g/mol, XLogP of 7.21, 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-methylindol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 71696620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).