N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine

C43H33N3O — CID 145377410

IUPACN-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine
SMILESC=N/C(C)=C(/c1ccccc1C)C(c1cccnc1)n1c2c3ccccc3ccc2c2c3ccccc3c3c4c(oc3c21)CCC=C4
InChIInChI=1S/C43H33N3O/c1-26-13-4-6-16-30(26)37(27(2)44-3)40(29-15-12-24-45-25-29)46-41-31-17-7-5-14-28(31)22-23-35(41)38-32-18-8-9-19-33(32)39-34-20-10-11-21-36(34)47-43(39)42(38)46/h4-10,12-20,22-25,40H,3,11,21H2,1-2H3/b37-27-
InChIKeyFURATYKYIYMXFP-QOSQFQCFSA-N
MW607.76 g/mol
LogP11.23
Rot. Bonds5

About N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine

N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine (PubChem CID 145377410) has the molecular formula C43H33N3O and a molecular weight of 607.76 g/mol. Its IUPAC name is N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine.

Molecular Properties

Compound NameN-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine
PubChem CID145377410
Molecular FormulaC43H33N3O
Molecular Weight607.76 g/mol
Exact Mass607.26
IUPAC NameN-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine
SMILESC=N/C(C)=C(/c1ccccc1C)C(c1cccnc1)n1c2c3ccccc3ccc2c2c3ccccc3c3c4c(oc3c21)CCC=C4
InChIInChI=1S/C43H33N3O/c1-26-13-4-6-16-30(26)37(27(2)44-3)40(29-15-12-24-45-25-29)46-41-31-17-7-5-14-28(31)22-23-35(41)38-32-18-8-9-19-33(32)39-34-20-10-11-21-36(34)47-43(39)42(38)46/h4-10,12-20,22-25,40H,3,11,21H2,1-2H3/b37-27-
InChIKeyFURATYKYIYMXFP-QOSQFQCFSA-N
XLogP11.23
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine?
The IUPAC name of N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine (CID 145377410) is N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine.
What is the SMILES notation for N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine?
The canonical SMILES for N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine is C=N/C(C)=C(/c1ccccc1C)C(c1cccnc1)n1c2c3ccccc3ccc2c2c3ccccc3c3c4c(oc3c21)CCC=C4.
What is the InChIKey of N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine?
The InChIKey is FURATYKYIYMXFP-QOSQFQCFSA-N. The full InChI is InChI=1S/C43H33N3O/c1-26-13-4-6-16-30(26)37(27(2)44-3)40(29-15-12-24-45-25-29)46-41-31-17-7-5-14-28(31)22-23-35(41)38-32-18-8-9-19-33(32)39-34-20-10-11-21-36(34)47-43(39)42(38)46/h4-10,12-20,22-25,40H,3,11,21H2,1-2H3/b37-27-.
What are the key properties of N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine?
N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine has a molecular weight of 607.76 g/mol, XLogP of 11.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2-methylphenyl)-4-(3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4(9),7,11,13,15,18(27),19,21,23,25-dodecaen-28-yl)-4-pyridin-3-ylbut-2-en-2-yl]methanimine is sourced from PubChem (CID 145377410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).