(1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

C16H29N3O4 — CID 110202163

IUPAC(1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCOCCCNC(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H29N3O4/c1-22-10-3-7-18-16(21)19-9-4-11-23-12-8-17-15(20)13-5-2-6-14(13)19/h13-14H,2-12H2,1H3,(H,17,20)(H,18,21)/t13-,14+/m1/s1
InChIKeyZYQPXBKVFHCHEC-KGLIPLIRSA-N
MW327.43 g/mol
LogP0.74
Rot. Bonds4

About (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

(1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (PubChem CID 110202163) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.

Molecular Properties

Compound Name(1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
PubChem CID110202163
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name(1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCOCCCNC(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H29N3O4/c1-22-10-3-7-18-16(21)19-9-4-11-23-12-8-17-15(20)13-5-2-6-14(13)19/h13-14H,2-12H2,1H3,(H,17,20)(H,18,21)/t13-,14+/m1/s1
InChIKeyZYQPXBKVFHCHEC-KGLIPLIRSA-N
XLogP0.74
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The IUPAC name of (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (CID 110202163) is (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.
What is the SMILES notation for (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The canonical SMILES for (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is COCCCNC(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The InChIKey is ZYQPXBKVFHCHEC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-22-10-3-7-18-16(21)19-9-4-11-23-12-8-17-15(20)13-5-2-6-14(13)19/h13-14H,2-12H2,1H3,(H,17,20)(H,18,21)/t13-,14+/m1/s1.
What are the key properties of (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
(1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-N-(3-methoxypropyl)-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is sourced from PubChem (CID 110202163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).