methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde

C30H39N3O5 — CID 143133345

IUPACmethanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde
SMILESCN.COCC1(C)CC(=O)c2ccc(OC)c(CCN3CCC(n4ccc5ccc(C=O)cc54)CC3)c2O1
InChIInChI=1S/C29H34N2O5.CH5N/c1-29(19-34-2)17-26(33)23-6-7-27(35-3)24(28(23)36-29)11-14-30-12-9-22(10-13-30)31-15-8-21-5-4-20(18-32)16-25(21)31;1-2/h4-8,15-16,18,22H,9-14,17,19H2,1-3H3;2H2,1H3
InChIKeyBTAIPVDUQAOPBR-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.29
Rot. Bonds8

About methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde

methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde (PubChem CID 143133345) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde.

Molecular Properties

Compound Namemethanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde
PubChem CID143133345
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Namemethanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde
SMILESCN.COCC1(C)CC(=O)c2ccc(OC)c(CCN3CCC(n4ccc5ccc(C=O)cc54)CC3)c2O1
InChIInChI=1S/C29H34N2O5.CH5N/c1-29(19-34-2)17-26(33)23-6-7-27(35-3)24(28(23)36-29)11-14-30-12-9-22(10-13-30)31-15-8-21-5-4-20(18-32)16-25(21)31;1-2/h4-8,15-16,18,22H,9-14,17,19H2,1-3H3;2H2,1H3
InChIKeyBTAIPVDUQAOPBR-UHFFFAOYSA-N
XLogP4.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde?
The IUPAC name of methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde (CID 143133345) is methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde.
What is the SMILES notation for methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde?
The canonical SMILES for methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde is CN.COCC1(C)CC(=O)c2ccc(OC)c(CCN3CCC(n4ccc5ccc(C=O)cc54)CC3)c2O1.
What is the InChIKey of methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde?
The InChIKey is BTAIPVDUQAOPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5.CH5N/c1-29(19-34-2)17-26(33)23-6-7-27(35-3)24(28(23)36-29)11-14-30-12-9-22(10-13-30)31-15-8-21-5-4-20(18-32)16-25(21)31;1-2/h4-8,15-16,18,22H,9-14,17,19H2,1-3H3;2H2,1H3.
What are the key properties of methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde?
methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde has a molecular weight of 521.66 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;1-[1-[2-[7-methoxy-2-(methoxymethyl)-2-methyl-4-oxo-3H-chromen-8-yl]ethyl]piperidin-4-yl]indole-6-carbaldehyde is sourced from PubChem (CID 143133345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).