N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide

C20H29N7O2 — CID 166712507

IUPACN-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3ncccc3c2)N1
InChIInChI=1S/C20H29N7O2/c1-13-11-18(23-10-4-9-21-14(2)28)26-19(24-13)27-20(29)25-16-6-7-17-15(12-16)5-3-8-22-17/h3,5-8,12-13,18-19,23-24,26H,4,9-11H2,1-2H3,(H,21,28)(H2,25,27,29)
InChIKeySIBHPNNLVCFNGJ-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.05
Rot. Bonds7

About N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide

N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide (PubChem CID 166712507) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
PubChem CID166712507
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC NameN-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3ncccc3c2)N1
InChIInChI=1S/C20H29N7O2/c1-13-11-18(23-10-4-9-21-14(2)28)26-19(24-13)27-20(29)25-16-6-7-17-15(12-16)5-3-8-22-17/h3,5-8,12-13,18-19,23-24,26H,4,9-11H2,1-2H3,(H,21,28)(H2,25,27,29)
InChIKeySIBHPNNLVCFNGJ-UHFFFAOYSA-N
XLogP1.05
TPSA119.21 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide (CID 166712507) is N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide is CC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3ncccc3c2)N1.
What is the InChIKey of N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide?
The InChIKey is SIBHPNNLVCFNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-13-11-18(23-10-4-9-21-14(2)28)26-19(24-13)27-20(29)25-16-6-7-17-15(12-16)5-3-8-22-17/h3,5-8,12-13,18-19,23-24,26H,4,9-11H2,1-2H3,(H,21,28)(H2,25,27,29).
What are the key properties of N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide?
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 1.05, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 166712507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).