(14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide

C16H27N5O2 — CID 158495467

IUPAC(14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide
SMILESC=CCN1CC#CCN(NC)C(=O)CN[C@H](C(N)=O)CCCC1
InChIInChI=1S/C16H27N5O2/c1-3-9-20-10-5-4-8-14(16(17)23)19-13-15(22)21(18-2)12-7-6-11-20/h3,14,18-19H,1,4-5,8-13H2,2H3,(H2,17,23)/t14-/m0/s1
InChIKeyQAJDRMYSVGXOME-AWEZNQCLSA-N
MW321.43 g/mol
LogP-0.93
Rot. Bonds4

About (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide

(14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide (PubChem CID 158495467) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide.

Molecular Properties

Compound Name(14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide
PubChem CID158495467
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name(14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide
SMILESC=CCN1CC#CCN(NC)C(=O)CN[C@H](C(N)=O)CCCC1
InChIInChI=1S/C16H27N5O2/c1-3-9-20-10-5-4-8-14(16(17)23)19-13-15(22)21(18-2)12-7-6-11-20/h3,14,18-19H,1,4-5,8-13H2,2H3,(H2,17,23)/t14-/m0/s1
InChIKeyQAJDRMYSVGXOME-AWEZNQCLSA-N
XLogP-0.93
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide?
The IUPAC name of (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide (CID 158495467) is (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide.
What is the SMILES notation for (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide?
The canonical SMILES for (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide is C=CCN1CC#CCN(NC)C(=O)CN[C@H](C(N)=O)CCCC1.
What is the InChIKey of (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide?
The InChIKey is QAJDRMYSVGXOME-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-3-9-20-10-5-4-8-14(16(17)23)19-13-15(22)21(18-2)12-7-6-11-20/h3,14,18-19H,1,4-5,8-13H2,2H3,(H2,17,23)/t14-/m0/s1.
What are the key properties of (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide?
(14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide has a molecular weight of 321.43 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide is sourced from PubChem (CID 158495467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).