(9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

C27H32N4O3 — CID 51138156

IUPAC(9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESCc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCc2ccc(C)o2)C3)no1
InChIInChI=1S/C27H32N4O3/c1-16(2)10-23-22-6-5-7-25-26(22)19(14-31(25)15-20-11-18(4)34-30-20)12-24(29-23)27(32)28-13-21-9-8-17(3)33-21/h5-9,11,14,16,23-24,29H,10,12-13,15H2,1-4H3,(H,28,32)/t23-,24-/m0/s1
InChIKeyPVGSMWCYUVDIEU-ZEQRLZLVSA-N
MW460.58 g/mol
LogP4.81
Rot. Bonds7

About (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

(9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (PubChem CID 51138156) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.

Molecular Properties

Compound Name(9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
PubChem CID51138156
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESCc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCc2ccc(C)o2)C3)no1
InChIInChI=1S/C27H32N4O3/c1-16(2)10-23-22-6-5-7-25-26(22)19(14-31(25)15-20-11-18(4)34-30-20)12-24(29-23)27(32)28-13-21-9-8-17(3)33-21/h5-9,11,14,16,23-24,29H,10,12-13,15H2,1-4H3,(H,28,32)/t23-,24-/m0/s1
InChIKeyPVGSMWCYUVDIEU-ZEQRLZLVSA-N
XLogP4.81
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide with MolForge

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Related Compounds

3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-N-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 75616139
[3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
CID 75616136
(9S,11S)-3-but-2-ynyl-N-(furan-2-ylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138074
N-cyclopentyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 75616093
(9S,11S)-N-(cyclopropylmethyl)-9-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138022
(9S,11S)-9-(2-methylpropyl)-N-prop-2-enyl-3-(pyridin-3-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138020
(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138016
(9S,11S)-3-but-2-ynyl-9-(2-methylpropyl)-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138082
9-(2-methylpropyl)-3-prop-2-enyl-N-prop-2-ynyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 75616120
(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-N-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138133
(9S,11S)-3-but-2-ynyl-N-cyclopropyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138072
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76923479

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The IUPAC name of (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (CID 51138156) is (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.
What is the SMILES notation for (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The canonical SMILES for (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is Cc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCc2ccc(C)o2)C3)no1.
What is the InChIKey of (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The InChIKey is PVGSMWCYUVDIEU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-16(2)10-23-22-6-5-7-25-26(22)19(14-31(25)15-20-11-18(4)34-30-20)12-24(29-23)27(32)28-13-21-9-8-17(3)33-21/h5-9,11,14,16,23-24,29H,10,12-13,15H2,1-4H3,(H,28,32)/t23-,24-/m0/s1.
What are the key properties of (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
(9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-N-[(5-methylfuran-2-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is sourced from PubChem (CID 51138156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).