N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide

C27H29N5O3 — CID 86300604

IUPACN-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC3)ccc1OCCN(C)C
InChIInChI=1S/C27H29N5O3/c1-4-24(33)30-22-13-16(6-8-23(22)35-12-11-32(2)3)21-14-19-17(15-29-21)5-7-18-25-20(31-26(18)19)9-10-28-27(25)34/h4,6,8,13-15,31H,1,5,7,9-12H2,2-3H3,(H,28,34)(H,30,33)
InChIKeyOFOLBOFHPFWWGS-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.19
Rot. Bonds7

About N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide (PubChem CID 86300604) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide
PubChem CID86300604
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC3)ccc1OCCN(C)C
InChIInChI=1S/C27H29N5O3/c1-4-24(33)30-22-13-16(6-8-23(22)35-12-11-32(2)3)21-14-19-17(15-29-21)5-7-18-25-20(31-26(18)19)9-10-28-27(25)34/h4,6,8,13-15,31H,1,5,7,9-12H2,2-3H3,(H,28,34)(H,30,33)
InChIKeyOFOLBOFHPFWWGS-UHFFFAOYSA-N
XLogP3.19
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide (CID 86300604) is N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC3)ccc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide?
The InChIKey is OFOLBOFHPFWWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-4-24(33)30-22-13-16(6-8-23(22)35-12-11-32(2)3)21-14-19-17(15-29-21)5-7-18-25-20(31-26(18)19)9-10-28-27(25)34/h4,6,8,13-15,31H,1,5,7,9-12H2,2-3H3,(H,28,34)(H,30,33).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide has a molecular weight of 471.56 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 86300604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).