N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

C28H24N5O5+ — CID 3692856

IUPACN-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NNC(=O)C[n+]1ccccc1
InChIInChI=1S/C28H23N5O5/c1-2-28(37)21-12-23-25-19(14-33(23)26(35)20(21)16-38-27(28)36)18(17-8-4-5-9-22(17)30-25)13-29-31-24(34)15-32-10-6-3-7-11-32/h3-13,37H,2,14-16H2,1H3/p+1
InChIKeyCEKUYQLSMADGKF-UHFFFAOYSA-O
MW510.53 g/mol
LogP1.52
Rot. Bonds5

About N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 3692856) has the molecular formula C28H24N5O5+ and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID3692856
Molecular FormulaC28H24N5O5+
Molecular Weight510.53 g/mol
Exact Mass510.18
IUPAC NameN-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NNC(=O)C[n+]1ccccc1
InChIInChI=1S/C28H23N5O5/c1-2-28(37)21-12-23-25-19(14-33(23)26(35)20(21)16-38-27(28)36)18(17-8-4-5-9-22(17)30-25)13-29-31-24(34)15-32-10-6-3-7-11-32/h3-13,37H,2,14-16H2,1H3/p+1
InChIKeyCEKUYQLSMADGKF-UHFFFAOYSA-O
XLogP1.52
TPSA126.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide with MolForge

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Related Compounds

(19S)-19-ethyl-19-hydroxy-10-[(E)-(phenylhydrazinylidene)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15916826
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15916820
2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride
CID 45262539
2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-3-(4-hydroxyphenyl)propanamide;hydrochloride
CID 45265318
(19S)-19-ethyl-19-hydroxy-10-[(4-methoxyphenyl)iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10412925
19-ethyl-19-hydroxy-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 21133828
10-(2,2-dibromoethenyl)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10697544
(19S)-10-[[4-[(4-aminophenyl)disulfanyl]phenyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 11376964
(19S)-19-ethyl-19-hydroxy-10-(2-nitroethenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 70149534
(19S)-19-ethyl-10-[(E)-4-(ethylamino)but-1-enyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408306
(19S)-19-ethyl-19-hydroxy-10-propanoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15406058
(19S)-10-[(E)-cyclooctyloxyiminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 53250764

Frequently Asked Questions

What is the IUPAC name of N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 3692856) is N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NNC(=O)C[n+]1ccccc1.
What is the InChIKey of N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is CEKUYQLSMADGKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23N5O5/c1-2-28(37)21-12-23-25-19(14-33(23)26(35)20(21)16-38-27(28)36)18(17-8-4-5-9-22(17)30-25)13-29-31-24(34)15-32-10-6-3-7-11-32/h3-13,37H,2,14-16H2,1H3/p+1.
What are the key properties of N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 510.53 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 3692856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).