6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C27H30N6O3 — CID 1077464

IUPAC6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C27H30N6O3/c28-24-21(26(34)29-11-10-20-7-2-1-3-8-20)19-22-25(30-23-9-4-5-13-32(23)27(22)35)33(24)14-6-12-31-15-17-36-18-16-31/h1-5,7-9,13,19,28H,6,10-12,14-18H2,(H,29,34)/b28-24+
InChIKeyMYQMLIGHBQDVAW-ZZIIXHQDSA-N
MW486.58 g/mol
LogP1.82
Rot. Bonds8

About 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1077464) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1077464
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C27H30N6O3/c28-24-21(26(34)29-11-10-20-7-2-1-3-8-20)19-22-25(30-23-9-4-5-13-32(23)27(22)35)33(24)14-6-12-31-15-17-36-18-16-31/h1-5,7-9,13,19,28H,6,10-12,14-18H2,(H,29,34)/b28-24+
InChIKeyMYQMLIGHBQDVAW-ZZIIXHQDSA-N
XLogP1.82
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1077464) is 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1.
What is the InChIKey of 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is MYQMLIGHBQDVAW-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H30N6O3/c28-24-21(26(34)29-11-10-20-7-2-1-3-8-20)19-22-25(30-23-9-4-5-13-32(23)27(22)35)33(24)14-6-12-31-15-17-36-18-16-31/h1-5,7-9,13,19,28H,6,10-12,14-18H2,(H,29,34)/b28-24+.
What are the key properties of 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1077464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).