5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene

C46H63N5O7 — CID 166553857

IUPAC5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=CCC1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(OCC4CC4)ccc23)CC2CN(C)CC21.COc1cc(C=O)ccc1OC(C)C
InChIInChI=1S/C26H35N5O4.C11H14O3.C9H14/c1-27-24(32)10-29-26(34)22-14-31(12-18-11-30(2)13-21(18)22)25(33)7-17-9-28-23-8-19(5-6-20(17)23)35-15-16-3-4-16;1-8(2)14-10-5-4-9(7-12)6-11(10)13-3;1-2-6-9-7-4-3-5-8-9/h5-6,8-9,16,18,21-22,28H,3-4,7,10-15H2,1-2H3,(H,27,32)(H,29,34);4-8H,1-3H3;3-4,7H,2,5-6,8H2,1H3
InChIKeyDWCYYABRSLJHAA-UHFFFAOYSA-N
MW798.04 g/mol
LogP6.36
Rot. Bonds14

About 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene

5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene (PubChem CID 166553857) has the molecular formula C46H63N5O7 and a molecular weight of 798.04 g/mol. Its IUPAC name is 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene
PubChem CID166553857
Molecular FormulaC46H63N5O7
Molecular Weight798.04 g/mol
Exact Mass797.47
IUPAC Name5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene
SMILESCCCC1=CC=CCC1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(OCC4CC4)ccc23)CC2CN(C)CC21.COc1cc(C=O)ccc1OC(C)C
InChIInChI=1S/C26H35N5O4.C11H14O3.C9H14/c1-27-24(32)10-29-26(34)22-14-31(12-18-11-30(2)13-21(18)22)25(33)7-17-9-28-23-8-19(5-6-20(17)23)35-15-16-3-4-16;1-8(2)14-10-5-4-9(7-12)6-11(10)13-3;1-2-6-9-7-4-3-5-8-9/h5-6,8-9,16,18,21-22,28H,3-4,7,10-15H2,1-2H3,(H,27,32)(H,29,34);4-8H,1-3H3;3-4,7H,2,5-6,8H2,1H3
InChIKeyDWCYYABRSLJHAA-UHFFFAOYSA-N
XLogP6.36
TPSA142.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.04
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene?
The IUPAC name of 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene (CID 166553857) is 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene?
The canonical SMILES for 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene is CCCC1=CC=CCC1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(OCC4CC4)ccc23)CC2CN(C)CC21.COc1cc(C=O)ccc1OC(C)C.
What is the InChIKey of 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene?
The InChIKey is DWCYYABRSLJHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4.C11H14O3.C9H14/c1-27-24(32)10-29-26(34)22-14-31(12-18-11-30(2)13-21(18)22)25(33)7-17-9-28-23-8-19(5-6-20(17)23)35-15-16-3-4-16;1-8(2)14-10-5-4-9(7-12)6-11(10)13-3;1-2-6-9-7-4-3-5-8-9/h5-6,8-9,16,18,21-22,28H,3-4,7,10-15H2,1-2H3,(H,27,32)(H,29,34);4-8H,1-3H3;3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene?
5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene has a molecular weight of 798.04 g/mol, XLogP of 6.36, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(cyclopropylmethoxy)-1H-indol-3-yl]acetyl]-2-methyl-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;3-methoxy-4-propan-2-yloxybenzaldehyde;1-propylcyclohexa-1,3-diene is sourced from PubChem (CID 166553857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).