4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one

C29H37ClN2O3 — CID 135637999

IUPAC4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one
SMILESCCCCc1cc(=O)oc2c(CN3CCCC4=CC5CC(CN6CCCCC56)C43)c(O)c(Cl)cc12
InChIInChI=1S/C29H37ClN2O3/c1-2-3-7-18-14-26(33)35-29-22(18)15-24(30)28(34)23(29)17-32-11-6-8-19-12-20-13-21(27(19)32)16-31-10-5-4-9-25(20)31/h12,14-15,20-21,25,27,34H,2-11,13,16-17H2,1H3
InChIKeyGCTLTJXIRFPHAV-UHFFFAOYSA-N
MW497.08 g/mol
LogP5.89
Rot. Bonds5

About 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one

4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one (PubChem CID 135637999) has the molecular formula C29H37ClN2O3 and a molecular weight of 497.08 g/mol. Its IUPAC name is 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one
PubChem CID135637999
Molecular FormulaC29H37ClN2O3
Molecular Weight497.08 g/mol
Exact Mass496.25
IUPAC Name4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one
SMILESCCCCc1cc(=O)oc2c(CN3CCCC4=CC5CC(CN6CCCCC56)C43)c(O)c(Cl)cc12
InChIInChI=1S/C29H37ClN2O3/c1-2-3-7-18-14-26(33)35-29-22(18)15-24(30)28(34)23(29)17-32-11-6-8-19-12-20-13-21(27(19)32)16-31-10-5-4-9-25(20)31/h12,14-15,20-21,25,27,34H,2-11,13,16-17H2,1H3
InChIKeyGCTLTJXIRFPHAV-UHFFFAOYSA-N
XLogP5.89
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.08
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one
CID 135637995
2-chloro-4-[[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 125434550
8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
CID 122170032
6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5397043
6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one
CID 99885352
4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one
CID 71755013
6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one
CID 99885297
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
CID 7488626
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
1-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1-methylindol-3-yl)butan-1-one
CID 131665243

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one?
The IUPAC name of 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one (CID 135637999) is 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one.
What is the SMILES notation for 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one?
The canonical SMILES for 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one is CCCCc1cc(=O)oc2c(CN3CCCC4=CC5CC(CN6CCCCC56)C43)c(O)c(Cl)cc12.
What is the InChIKey of 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one?
The InChIKey is GCTLTJXIRFPHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2O3/c1-2-3-7-18-14-26(33)35-29-22(18)15-24(30)28(34)23(29)17-32-11-6-8-19-12-20-13-21(27(19)32)16-31-10-5-4-9-25(20)31/h12,14-15,20-21,25,27,34H,2-11,13,16-17H2,1H3.
What are the key properties of 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one?
4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one has a molecular weight of 497.08 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one is sourced from PubChem (CID 135637999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).