N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide

C43H47N5O5 — CID 131972011

IUPACN-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide
SMILESC=C(c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1)N(CCCC)CCCC
InChIInChI=1S/C43H47N5O5/c1-5-7-19-46(20-8-6-2)29(4)37-21-28(3)48(45-37)38-18-17-34(25-36(38)42(51)47-26-33-16-12-11-13-30(33)22-35(47)27-49)44-41(50)43-52-39-23-31-14-9-10-15-32(31)24-40(39)53-43/h9-18,21,23-25,35,43,49H,4-8,19-20,22,26-27H2,1-3H3,(H,44,50)/t35-/m0/s1
InChIKeyLZFGMMDZHDQQMJ-DHUJRADRSA-N
MW713.88 g/mol
LogP7.50
Rot. Bonds13

About N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide

N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide (PubChem CID 131972011) has the molecular formula C43H47N5O5 and a molecular weight of 713.88 g/mol. Its IUPAC name is N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide
PubChem CID131972011
Molecular FormulaC43H47N5O5
Molecular Weight713.88 g/mol
Exact Mass713.36
IUPAC NameN-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide
SMILESC=C(c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1)N(CCCC)CCCC
InChIInChI=1S/C43H47N5O5/c1-5-7-19-46(20-8-6-2)29(4)37-21-28(3)48(45-37)38-18-17-34(25-36(38)42(51)47-26-33-16-12-11-13-30(33)22-35(47)27-49)44-41(50)43-52-39-23-31-14-9-10-15-32(31)24-40(39)53-43/h9-18,21,23-25,35,43,49H,4-8,19-20,22,26-27H2,1-3H3,(H,44,50)/t35-/m0/s1
InChIKeyLZFGMMDZHDQQMJ-DHUJRADRSA-N
XLogP7.50
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide?
The IUPAC name of N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide (CID 131972011) is N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide.
What is the SMILES notation for N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide?
The canonical SMILES for N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide is C=C(c1cc(C)n(-c2ccc(NC(=O)C3Oc4cc5ccccc5cc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1)N(CCCC)CCCC.
What is the InChIKey of N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide?
The InChIKey is LZFGMMDZHDQQMJ-DHUJRADRSA-N. The full InChI is InChI=1S/C43H47N5O5/c1-5-7-19-46(20-8-6-2)29(4)37-21-28(3)48(45-37)38-18-17-34(25-36(38)42(51)47-26-33-16-12-11-13-30(33)22-35(47)27-49)44-41(50)43-52-39-23-31-14-9-10-15-32(31)24-40(39)53-43/h9-18,21,23-25,35,43,49H,4-8,19-20,22,26-27H2,1-3H3,(H,44,50)/t35-/m0/s1.
What are the key properties of N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide?
N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide has a molecular weight of 713.88 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[1-(dibutylamino)ethenyl]-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzo[f][1,3]benzodioxole-2-carboxamide is sourced from PubChem (CID 131972011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).