[1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate

C23H31N5O4 — CID 167570500

IUPAC[1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate
SMILESCOc1ccc(N2CCCC(COC#N)C2)c2c1CC(NC(=O)N1CCC(C)(O)CC1)=N2
InChIInChI=1S/C23H31N5O4/c1-23(30)7-10-27(11-8-23)22(29)26-20-12-17-19(31-2)6-5-18(21(17)25-20)28-9-3-4-16(13-28)14-32-15-24/h5-6,16,30H,3-4,7-14H2,1-2H3,(H,25,26,29)
InChIKeyFVQFLPNWNCEWND-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.55
Rot. Bonds4

About [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate

[1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate (PubChem CID 167570500) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate.

Molecular Properties

Compound Name[1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate
PubChem CID167570500
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name[1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate
SMILESCOc1ccc(N2CCCC(COC#N)C2)c2c1CC(NC(=O)N1CCC(C)(O)CC1)=N2
InChIInChI=1S/C23H31N5O4/c1-23(30)7-10-27(11-8-23)22(29)26-20-12-17-19(31-2)6-5-18(21(17)25-20)28-9-3-4-16(13-28)14-32-15-24/h5-6,16,30H,3-4,7-14H2,1-2H3,(H,25,26,29)
InChIKeyFVQFLPNWNCEWND-UHFFFAOYSA-N
XLogP2.55
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate?
The IUPAC name of [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate (CID 167570500) is [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate.
What is the SMILES notation for [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate?
The canonical SMILES for [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate is COc1ccc(N2CCCC(COC#N)C2)c2c1CC(NC(=O)N1CCC(C)(O)CC1)=N2.
What is the InChIKey of [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate?
The InChIKey is FVQFLPNWNCEWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-23(30)7-10-27(11-8-23)22(29)26-20-12-17-19(31-2)6-5-18(21(17)25-20)28-9-3-4-16(13-28)14-32-15-24/h5-6,16,30H,3-4,7-14H2,1-2H3,(H,25,26,29).
What are the key properties of [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate?
[1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate has a molecular weight of 441.53 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methoxy-3H-indol-7-yl]piperidin-3-yl]methyl cyanate is sourced from PubChem (CID 167570500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).