N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide

C22H22N4O3 — CID 20892915

IUPACN-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCOc1cccc(CNC(=O)CCCn2c3ccccc3c3cn[nH]c(=O)c32)c1
InChIInChI=1S/C22H22N4O3/c1-29-16-7-4-6-15(12-16)13-23-20(27)10-5-11-26-19-9-3-2-8-17(19)18-14-24-25-22(28)21(18)26/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,27)(H,25,28)
InChIKeyDNAYORDTPKTCHA-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.98
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide

N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 20892915) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID20892915
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCOc1cccc(CNC(=O)CCCn2c3ccccc3c3cn[nH]c(=O)c32)c1
InChIInChI=1S/C22H22N4O3/c1-29-16-7-4-6-15(12-16)13-23-20(27)10-5-11-26-19-9-3-2-8-17(19)18-14-24-25-22(28)21(18)26/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,27)(H,25,28)
InChIKeyDNAYORDTPKTCHA-UHFFFAOYSA-N
XLogP2.98
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)acetamide
CID 53207406
4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 20892895
N-[(2-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 20892914
4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20892920
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 53022880
5-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762752
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53024449
5-[1-[(3-methoxyphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propylpentanamide
CID 50762956
N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135927606
4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 91309670
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (CID 20892915) is N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is COc1cccc(CNC(=O)CCCn2c3ccccc3c3cn[nH]c(=O)c32)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is DNAYORDTPKTCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-29-16-7-4-6-15(12-16)13-23-20(27)10-5-11-26-19-9-3-2-8-17(19)18-14-24-25-22(28)21(18)26/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,27)(H,25,28).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 390.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 20892915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).