N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C21H23N9O3 — CID 24590746

IUPACN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)n(C)c1=O
InChIInChI=1S/C21H23N9O3/c1-27-19-17(20(32)28(2)21(27)33)29(12-22-19)10-4-7-16(31)23-14-6-3-5-13(11-14)18-24-25-26-30(18)15-8-9-15/h3,5-6,11-12,15H,4,7-10H2,1-2H3,(H,23,31)
InChIKeyNBYUCZWTPDBHLB-UHFFFAOYSA-N
MW449.48 g/mol
LogP0.84
Rot. Bonds7

About N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 24590746) has the molecular formula C21H23N9O3 and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID24590746
Molecular FormulaC21H23N9O3
Molecular Weight449.48 g/mol
Exact Mass449.19
IUPAC NameN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)n(C)c1=O
InChIInChI=1S/C21H23N9O3/c1-27-19-17(20(32)28(2)21(27)33)29(12-22-19)10-4-7-16(31)23-14-6-3-5-13(11-14)18-24-25-26-30(18)15-8-9-15/h3,5-6,11-12,15H,4,7-10H2,1-2H3,(H,23,31)
InChIKeyNBYUCZWTPDBHLB-UHFFFAOYSA-N
XLogP0.84
TPSA134.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 24590746) is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)n(C)c1=O.
What is the InChIKey of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is NBYUCZWTPDBHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O3/c1-27-19-17(20(32)28(2)21(27)33)29(12-22-19)10-4-7-16(31)23-14-6-3-5-13(11-14)18-24-25-26-30(18)15-8-9-15/h3,5-6,11-12,15H,4,7-10H2,1-2H3,(H,23,31).
What are the key properties of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 449.48 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 24590746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).