4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine

C30H41N5O4 — CID 144902681

IUPAC4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine
SMILESC=O.CCc1ccc(C=O)c(CCN(C)C2CCCCC(=O)Nc3cc(OC)ccc3-c3cnc2[nH]3)c1.CN
InChIInChI=1S/C28H34N4O3.CH5N.CH2O/c1-4-19-9-10-21(18-33)20(15-19)13-14-32(2)26-7-5-6-8-27(34)30-24-16-22(35-3)11-12-23(24)25-17-29-28(26)31-25;2*1-2/h9-12,15-18,26H,4-8,13-14H2,1-3H3,(H,29,31)(H,30,34);2H2,1H3;1H2
InChIKeySRXCNJXOMPYKPC-UHFFFAOYSA-N
MW535.69 g/mol
LogP4.58
Rot. Bonds7

About 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine

4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine (PubChem CID 144902681) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine.

Molecular Properties

Compound Name4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine
PubChem CID144902681
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Name4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine
SMILESC=O.CCc1ccc(C=O)c(CCN(C)C2CCCCC(=O)Nc3cc(OC)ccc3-c3cnc2[nH]3)c1.CN
InChIInChI=1S/C28H34N4O3.CH5N.CH2O/c1-4-19-9-10-21(18-33)20(15-19)13-14-32(2)26-7-5-6-8-27(34)30-24-16-22(35-3)11-12-23(24)25-17-29-28(26)31-25;2*1-2/h9-12,15-18,26H,4-8,13-14H2,1-3H3,(H,29,31)(H,30,34);2H2,1H3;1H2
InChIKeySRXCNJXOMPYKPC-UHFFFAOYSA-N
XLogP4.58
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine with MolForge

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Related Compounds

(14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite
CID 129199784
ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 129101944
2-(2-aminooxyethyl)-4-methoxybenzaldehyde
CID 117285082
[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium
CID 138403319
2-[(1-aminocyclopropyl)methyl]-4-methoxybenzaldehyde
CID 117293526
N-cyclopentyl-N-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethyl]formamide
CID 174366350
2-[(dimethylamino)methyl]-4-methoxybenzaldehyde;(3Z)-penta-1,3-diene
CID 143510544
8-methoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351253
2-(fluoromethyl)-4-methoxybenzaldehyde
CID 141044211
methyl N-[15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 87133082
[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]methyl-methylphosphane
CID 143339610
methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 118153114

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine?
The IUPAC name of 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine (CID 144902681) is 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine.
What is the SMILES notation for 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine?
The canonical SMILES for 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine is C=O.CCc1ccc(C=O)c(CCN(C)C2CCCCC(=O)Nc3cc(OC)ccc3-c3cnc2[nH]3)c1.CN.
What is the InChIKey of 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine?
The InChIKey is SRXCNJXOMPYKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3.CH5N.CH2O/c1-4-19-9-10-21(18-33)20(15-19)13-14-32(2)26-7-5-6-8-27(34)30-24-16-22(35-3)11-12-23(24)25-17-29-28(26)31-25;2*1-2/h9-12,15-18,26H,4-8,13-14H2,1-3H3,(H,29,31)(H,30,34);2H2,1H3;1H2.
What are the key properties of 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine?
4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine has a molecular weight of 535.69 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine is sourced from PubChem (CID 144902681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).