methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone

C58H46N2O7 — CID 157243542

IUPACmethane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone
SMILESC.C#CCOc1ccccc1C1=C2C(=C(C(=O)N3CCOCC3)C1=O)c1cccc3cccc2c13.O=C(c1cc2c(c3c1-c1cccc4cccc-3c14)-c1ccccc1OC2)N1CCOCC1
InChIInChI=1S/C29H21NO4.C28H21NO3.CH4/c1-2-15-34-22-12-4-3-9-19(22)26-24-20-10-5-7-18-8-6-11-21(23(18)20)25(24)27(28(26)31)29(32)30-13-16-33-17-14-30;30-28(29-11-13-31-14-12-29)22-15-18-16-32-23-10-2-1-7-19(23)25(18)27-21-9-4-6-17-5-3-8-20(24(17)21)26(22)27;/h1,3-12H,13-17H2;1-10,15H,11-14,16H2;1H4
InChIKeyAVMJZQWXDPSOAY-UHFFFAOYSA-N
MW883.01 g/mol
LogP10.13
Rot. Bonds5

About methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone

methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone (PubChem CID 157243542) has the molecular formula C58H46N2O7 and a molecular weight of 883.01 g/mol. Its IUPAC name is methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone.

Molecular Properties

Compound Namemethane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone
PubChem CID157243542
Molecular FormulaC58H46N2O7
Molecular Weight883.01 g/mol
Exact Mass882.33
IUPAC Namemethane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone
SMILESC.C#CCOc1ccccc1C1=C2C(=C(C(=O)N3CCOCC3)C1=O)c1cccc3cccc2c13.O=C(c1cc2c(c3c1-c1cccc4cccc-3c14)-c1ccccc1OC2)N1CCOCC1
InChIInChI=1S/C29H21NO4.C28H21NO3.CH4/c1-2-15-34-22-12-4-3-9-19(22)26-24-20-10-5-7-18-8-6-11-21(23(18)20)25(24)27(28(26)31)29(32)30-13-16-33-17-14-30;30-28(29-11-13-31-14-12-29)22-15-18-16-32-23-10-2-1-7-19(23)25(18)27-21-9-4-6-17-5-3-8-20(24(17)21)26(22)27;/h1,3-12H,13-17H2;1-10,15H,11-14,16H2;1H4
InChIKeyAVMJZQWXDPSOAY-UHFFFAOYSA-N
XLogP10.13
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.01
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone with MolForge

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Related Compounds

2-[2-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1099760
[2-(morpholine-4-carbonyl)phenyl] N,N-dimethylcarbamate
CID 122368109
7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide
CID 167147220
1-morpholin-4-yl-2-naphthalen-1-yloxyethanone
CID 954548
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
5-ethyl-4-hydroxy-3-phenyl-2-(2-prop-2-ynoxyphenyl)-1,3-oxazin-3-ium-6-one
CID 136784881
N-(9,10-dioxoanthracen-1-yl)-2-[4-(morpholine-4-carbonyl)phenoxy]acetamide
CID 18837778
(3R,4S)-3-methyl-4-morpholin-4-yl-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
CID 124620055
morpholin-4-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 17400895
CID 90319937
CID 90319937
6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
CID 71368788
2-[2-(morpholine-4-carbonyl)phenyl]isoindole-1,3-dione
CID 4933006

Frequently Asked Questions

What is the IUPAC name of methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone?
The IUPAC name of methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone (CID 157243542) is methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone.
What is the SMILES notation for methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone?
The canonical SMILES for methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone is C.C#CCOc1ccccc1C1=C2C(=C(C(=O)N3CCOCC3)C1=O)c1cccc3cccc2c13.O=C(c1cc2c(c3c1-c1cccc4cccc-3c14)-c1ccccc1OC2)N1CCOCC1.
What is the InChIKey of methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone?
The InChIKey is AVMJZQWXDPSOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO4.C28H21NO3.CH4/c1-2-15-34-22-12-4-3-9-19(22)26-24-20-10-5-7-18-8-6-11-21(23(18)20)25(24)27(28(26)31)29(32)30-13-16-33-17-14-30;30-28(29-11-13-31-14-12-29)22-15-18-16-32-23-10-2-1-7-19(23)25(18)27-21-9-4-6-17-5-3-8-20(24(17)21)26(22)27;/h1,3-12H,13-17H2;1-10,15H,11-14,16H2;1H4.
What are the key properties of methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone?
methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone has a molecular weight of 883.01 g/mol, XLogP of 10.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone is sourced from PubChem (CID 157243542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).