10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one

C29H30N6O — CID 177154676

IUPAC10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
SMILES[H]/N=C/C(=C\N=C\C1CCCN1)c1ccc2nc3n(c2c1)-c1c(C#CC)cccc1C(=O)N(C)C3CC
InChIInChI=1S/C29H30N6O/c1-4-8-19-9-6-11-23-27(19)35-26-15-20(21(16-30)17-31-18-22-10-7-14-32-22)12-13-24(26)33-28(35)25(5-2)34(3)29(23)36/h6,9,11-13,15-18,22,25,30,32H,5,7,10,14H2,1-3H3/b21-17+,30-16+,31-18+
InChIKeyXHXOPXDUUQISRF-GWNGRKQISA-N
MW478.60 g/mol
LogP4.75
Rot. Bonds5

About 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one

10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one (PubChem CID 177154676) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one.

Molecular Properties

Compound Name10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
PubChem CID177154676
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
SMILES[H]/N=C/C(=C\N=C\C1CCCN1)c1ccc2nc3n(c2c1)-c1c(C#CC)cccc1C(=O)N(C)C3CC
InChIInChI=1S/C29H30N6O/c1-4-8-19-9-6-11-23-27(19)35-26-15-20(21(16-30)17-31-18-22-10-7-14-32-22)12-13-24(26)33-28(35)25(5-2)34(3)29(23)36/h6,9,11-13,15-18,22,25,30,32H,5,7,10,14H2,1-3H3/b21-17+,30-16+,31-18+
InChIKeyXHXOPXDUUQISRF-GWNGRKQISA-N
XLogP4.75
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
The IUPAC name of 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one (CID 177154676) is 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one.
What is the SMILES notation for 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
The canonical SMILES for 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one is [H]/N=C/C(=C\N=C\C1CCCN1)c1ccc2nc3n(c2c1)-c1c(C#CC)cccc1C(=O)N(C)C3CC.
What is the InChIKey of 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
The InChIKey is XHXOPXDUUQISRF-GWNGRKQISA-N. The full InChI is InChI=1S/C29H30N6O/c1-4-8-19-9-6-11-23-27(19)35-26-15-20(21(16-30)17-31-18-22-10-7-14-32-22)12-13-24(26)33-28(35)25(5-2)34(3)29(23)36/h6,9,11-13,15-18,22,25,30,32H,5,7,10,14H2,1-3H3/b21-17+,30-16+,31-18+.
What are the key properties of 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one has a molecular weight of 478.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one is sourced from PubChem (CID 177154676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).