N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide

C18H23N5O2 — CID 133108342

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCN(CC1NNC2CCCCC21)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H23N5O2/c1-23(10-15-13-8-4-5-9-14(13)19-20-15)18(25)16-11-6-2-3-7-12(11)17(24)22-21-16/h2-3,6-7,13-15,19-20H,4-5,8-10H2,1H3,(H,22,24)
InChIKeyUUWOLVDKPDWAQW-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.03
Rot. Bonds3

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 133108342) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID133108342
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCN(CC1NNC2CCCCC21)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H23N5O2/c1-23(10-15-13-8-4-5-9-14(13)19-20-15)18(25)16-11-6-2-3-7-12(11)17(24)22-21-16/h2-3,6-7,13-15,19-20H,4-5,8-10H2,1H3,(H,22,24)
InChIKeyUUWOLVDKPDWAQW-UHFFFAOYSA-N
XLogP1.03
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27793935
N-methyl-N-(2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43420954
N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 115969083
N-(cyclopropylmethyl)-4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide
CID 61067037
N-methyl-N-(pyrrolidin-2-ylmethyl)-1H-indazole-3-carboxamide
CID 106607449
N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18111460
N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide
CID 64510670
N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 43583066
N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-3H-phthalazine-1-carboxamide
CID 27848904
N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide
CID 27788102
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18113901
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 95329398

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide (CID 133108342) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide is CN(CC1NNC2CCCCC21)C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is UUWOLVDKPDWAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-23(10-15-13-8-4-5-9-14(13)19-20-15)18(25)16-11-6-2-3-7-12(11)17(24)22-21-16/h2-3,6-7,13-15,19-20H,4-5,8-10H2,1H3,(H,22,24).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 133108342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).