(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C46H66N6O8 — CID 54663999

IUPAC(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CC1CCOCC1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CC1CCOCC1
InChIInChI=1S/2C23H33N3O4/c2*1-4-5-16-6-7-18-21-20(23(29)24(2)3)17(14-27)19(13-26(18)22(16)28)25(21)12-15-8-10-30-11-9-15/h2*4-7,15,17,19-21,27H,8-14H2,1-3H3/b5-4+;5-4-/t2*17-,19-,20+,21+/m00/s1
InChIKeyCLRLQFSLGWBWEZ-GGYVRXRWSA-N
MW831.07 g/mol
LogP2.72
Rot. Bonds10

About (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663999) has the molecular formula C46H66N6O8 and a molecular weight of 831.07 g/mol. Its IUPAC name is (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54663999
Molecular FormulaC46H66N6O8
Molecular Weight831.07 g/mol
Exact Mass830.49
IUPAC Name(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CC1CCOCC1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CC1CCOCC1
InChIInChI=1S/2C23H33N3O4/c2*1-4-5-16-6-7-18-21-20(23(29)24(2)3)17(14-27)19(13-26(18)22(16)28)25(21)12-15-8-10-30-11-9-15/h2*4-7,15,17,19-21,27H,8-14H2,1-3H3/b5-4+;5-4-/t2*17-,19-,20+,21+/m00/s1
InChIKeyCLRLQFSLGWBWEZ-GGYVRXRWSA-N
XLogP2.72
TPSA150.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.07
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663999) is (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CC1CCOCC1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CC1CCOCC1.
What is the InChIKey of (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is CLRLQFSLGWBWEZ-GGYVRXRWSA-N. The full InChI is InChI=1S/2C23H33N3O4/c2*1-4-5-16-6-7-18-21-20(23(29)24(2)3)17(14-27)19(13-26(18)22(16)28)25(21)12-15-8-10-30-11-9-15/h2*4-7,15,17,19-21,27H,8-14H2,1-3H3/b5-4+;5-4-/t2*17-,19-,20+,21+/m00/s1.
What are the key properties of (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 831.07 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).