N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C39H45N5O6 — CID 71611402

IUPACN,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H45N5O6/c1-4-6-18-42(19-7-5-2)39(48)32-20-26(3)44(41-32)33-17-16-29(40-37(46)36-25-49-34-14-10-11-15-35(34)50-36)22-31(33)38(47)43-23-28-13-9-8-12-27(28)21-30(43)24-45/h8-17,20,22,30,36,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)/t30-,36-/m0/s1
InChIKeyUEPDQDACIJNZMI-ARPOTICCSA-N
MW679.82 g/mol
LogP5.56
Rot. Bonds12

About N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611402) has the molecular formula C39H45N5O6 and a molecular weight of 679.82 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611402
Molecular FormulaC39H45N5O6
Molecular Weight679.82 g/mol
Exact Mass679.34
IUPAC NameN,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H45N5O6/c1-4-6-18-42(19-7-5-2)39(48)32-20-26(3)44(41-32)33-17-16-29(40-37(46)36-25-49-34-14-10-11-15-35(34)50-36)22-31(33)38(47)43-23-28-13-9-8-12-27(28)21-30(43)24-45/h8-17,20,22,30,36,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)/t30-,36-/m0/s1
InChIKeyUEPDQDACIJNZMI-ARPOTICCSA-N
XLogP5.56
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611402) is N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is UEPDQDACIJNZMI-ARPOTICCSA-N. The full InChI is InChI=1S/C39H45N5O6/c1-4-6-18-42(19-7-5-2)39(48)32-20-26(3)44(41-32)33-17-16-29(40-37(46)36-25-49-34-14-10-11-15-35(34)50-36)22-31(33)38(47)43-23-28-13-9-8-12-27(28)21-30(43)24-45/h8-17,20,22,30,36,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)/t30-,36-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 679.82 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).