acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol

C34H47N3O5S — CID 144676452

IUPACacetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
SMILESC#C.CC(C)(C)O.COc1cc2c(cn1)-c1c(C)c(C3=C(\C)CNCCOCC/C=C\3)c(CC(=O)O)c(C)c1N(SC)C2
InChIInChI=1S/C28H35N3O4S.C4H10O.C2H2/c1-17-14-29-9-11-35-10-7-6-8-21(17)26-19(3)27-23-15-30-24(34-4)12-20(23)16-31(36-5)28(27)18(2)22(26)13-25(32)33;1-4(2,3)5;1-2/h6,8,12,15,29H,7,9-11,13-14,16H2,1-5H3,(H,32,33);5H,1-3H3;1-2H/b8-6-,21-17+;;
InChIKeyMFFNXSRLHNFMSF-BZTHBTLBSA-N
MW609.83 g/mol
LogP5.97
Rot. Bonds5

About acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol

acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144676452) has the molecular formula C34H47N3O5S and a molecular weight of 609.83 g/mol. Its IUPAC name is acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Nameacetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144676452
Molecular FormulaC34H47N3O5S
Molecular Weight609.83 g/mol
Exact Mass609.32
IUPAC Nameacetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
SMILESC#C.CC(C)(C)O.COc1cc2c(cn1)-c1c(C)c(C3=C(\C)CNCCOCC/C=C\3)c(CC(=O)O)c(C)c1N(SC)C2
InChIInChI=1S/C28H35N3O4S.C4H10O.C2H2/c1-17-14-29-9-11-35-10-7-6-8-21(17)26-19(3)27-23-15-30-24(34-4)12-20(23)16-31(36-5)28(27)18(2)22(26)13-25(32)33;1-4(2,3)5;1-2/h6,8,12,15,29H,7,9-11,13-14,16H2,1-5H3,(H,32,33);5H,1-3H3;1-2H/b8-6-,21-17+;;
InChIKeyMFFNXSRLHNFMSF-BZTHBTLBSA-N
XLogP5.97
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol (CID 144676452) is acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol is C#C.CC(C)(C)O.COc1cc2c(cn1)-c1c(C)c(C3=C(\C)CNCCOCC/C=C\3)c(CC(=O)O)c(C)c1N(SC)C2.
What is the InChIKey of acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is MFFNXSRLHNFMSF-BZTHBTLBSA-N. The full InChI is InChI=1S/C28H35N3O4S.C4H10O.C2H2/c1-17-14-29-9-11-35-10-7-6-8-21(17)26-19(3)27-23-15-30-24(34-4)12-20(23)16-31(36-5)28(27)18(2)22(26)13-25(32)33;1-4(2,3)5;1-2/h6,8,12,15,29H,7,9-11,13-14,16H2,1-5H3,(H,32,33);5H,1-3H3;1-2H/b8-6-,21-17+;;.
What are the key properties of acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol?
acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 609.83 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144676452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).