(1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

C22H27N5O4 — CID 135213526

IUPAC(1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESC=CCON1C(=O)N2C[C@H]1c1c(COCc3ccccc3)nn(C)c1[C@H]2C(=O)N(C)C
InChIInChI=1S/C22H27N5O4/c1-5-11-31-27-17-12-26(22(27)29)20(21(28)24(2)3)19-18(17)16(23-25(19)4)14-30-13-15-9-7-6-8-10-15/h5-10,17,20H,1,11-14H2,2-4H3/t17-,20-/m0/s1
InChIKeyXFCFEIBPTHNQML-PXNSSMCTSA-N
MW425.49 g/mol
LogP2.18
Rot. Bonds8

About (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

(1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 135213526) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID135213526
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESC=CCON1C(=O)N2C[C@H]1c1c(COCc3ccccc3)nn(C)c1[C@H]2C(=O)N(C)C
InChIInChI=1S/C22H27N5O4/c1-5-11-31-27-17-12-26(22(27)29)20(21(28)24(2)3)19-18(17)16(23-25(19)4)14-30-13-15-9-7-6-8-10-15/h5-10,17,20H,1,11-14H2,2-4H3/t17-,20-/m0/s1
InChIKeyXFCFEIBPTHNQML-PXNSSMCTSA-N
XLogP2.18
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 135213526) is (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.
What is the SMILES notation for (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is C=CCON1C(=O)N2C[C@H]1c1c(COCc3ccccc3)nn(C)c1[C@H]2C(=O)N(C)C.
What is the InChIKey of (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is XFCFEIBPTHNQML-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-5-11-31-27-17-12-26(22(27)29)20(21(28)24(2)3)19-18(17)16(23-25(19)4)14-30-13-15-9-7-6-8-10-15/h5-10,17,20H,1,11-14H2,2-4H3/t17-,20-/m0/s1.
What are the key properties of (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
(1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-N,N,5-trimethyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 135213526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).