N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide

C28H44N2O2 — CID 162997840

IUPACN-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide
SMILESC[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H]1N(C)COC[C@]41C)N(C)C=O
InChIInChI=1S/C28H44N2O2/c1-19(29(5)17-31)22-12-14-28(4)24-9-8-23-20(15-21(24)11-13-27(22,28)3)7-10-25-26(23,2)16-32-18-30(25)6/h11,15,17,19,22-25H,7-10,12-14,16,18H2,1-6H3/t19-,22+,23+,24+,25-,26+,27+,28-/m0/s1
InChIKeyADMYWJCSSQEXHP-DVCITPPXSA-N
MW440.67 g/mol
LogP5.26
Rot. Bonds3

About N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide

N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide (PubChem CID 162997840) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide
PubChem CID162997840
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC NameN-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide
SMILESC[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H]1N(C)COC[C@]41C)N(C)C=O
InChIInChI=1S/C28H44N2O2/c1-19(29(5)17-31)22-12-14-28(4)24-9-8-23-20(15-21(24)11-13-27(22,28)3)7-10-25-26(23,2)16-32-18-30(25)6/h11,15,17,19,22-25H,7-10,12-14,16,18H2,1-6H3/t19-,22+,23+,24+,25-,26+,27+,28-/m0/s1
InChIKeyADMYWJCSSQEXHP-DVCITPPXSA-N
XLogP5.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide?
The IUPAC name of N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide (CID 162997840) is N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide?
The canonical SMILES for N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide is C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H]1N(C)COC[C@]41C)N(C)C=O.
What is the InChIKey of N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide?
The InChIKey is ADMYWJCSSQEXHP-DVCITPPXSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-19(29(5)17-31)22-12-14-28(4)24-9-8-23-20(15-21(24)11-13-27(22,28)3)7-10-25-26(23,2)16-32-18-30(25)6/h11,15,17,19,22-25H,7-10,12-14,16,18H2,1-6H3/t19-,22+,23+,24+,25-,26+,27+,28-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide?
N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide has a molecular weight of 440.67 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-[(6R,7S,10S,11R,14R,15R,20S)-6,10,15,19-tetramethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl]ethyl]formamide is sourced from PubChem (CID 162997840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).