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

C38H37N5O5 — CID 90645780

IUPACN-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c3n1CCCC3)OCCO2
InChIInChI=1S/C38H37N5O5/c1-24-17-25-7-3-4-8-26(25)22-42(24)37(45)31-20-36-35(47-15-16-48-36)19-30(31)34-18-32(33-9-5-6-14-41(33)34)38(46)43(28-21-39-40(2)23-28)27-10-12-29(44)13-11-27/h3-4,7-8,10-13,18-21,23-24,44H,5-6,9,14-17,22H2,1-2H3/t24-/m1/s1
InChIKeySBZPDKCKUQRMMQ-XMMPIXPASA-N
MW643.74 g/mol
LogP6.27
Rot. Bonds5

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

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 90645780) has the molecular formula C38H37N5O5 and a molecular weight of 643.74 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID90645780
Molecular FormulaC38H37N5O5
Molecular Weight643.74 g/mol
Exact Mass643.28
IUPAC NameN-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c3n1CCCC3)OCCO2
InChIInChI=1S/C38H37N5O5/c1-24-17-25-7-3-4-8-26(25)22-42(24)37(45)31-20-36-35(47-15-16-48-36)19-30(31)34-18-32(33-9-5-6-14-41(33)34)38(46)43(28-21-39-40(2)23-28)27-10-12-29(44)13-11-27/h3-4,7-8,10-13,18-21,23-24,44H,5-6,9,14-17,22H2,1-2H3/t24-/m1/s1
InChIKeySBZPDKCKUQRMMQ-XMMPIXPASA-N
XLogP6.27
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-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)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 90645780) is N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c3n1CCCC3)OCCO2.
What is the InChIKey of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is SBZPDKCKUQRMMQ-XMMPIXPASA-N. The full InChI is InChI=1S/C38H37N5O5/c1-24-17-25-7-3-4-8-26(25)22-42(24)37(45)31-20-36-35(47-15-16-48-36)19-30(31)34-18-32(33-9-5-6-14-41(33)34)38(46)43(28-21-39-40(2)23-28)27-10-12-29(44)13-11-27/h3-4,7-8,10-13,18-21,23-24,44H,5-6,9,14-17,22H2,1-2H3/t24-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 643.74 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 90645780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).