2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate

About 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate

2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate (PubChem CID 143660095) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Name	2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate
PubChem CID	143660095
Molecular Formula	C36H43N3O6
Molecular Weight	613.76 g/mol
Exact Mass	613.32
IUPAC Name	2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate
SMILES	CNC1CCN(C(=O)[C@H]2CC[C@@](C(=O)NCCC(=O)OC)(c3ccccc3)c3ccccc32)CC1.COc1ccccc1C=O
InChI	InChI=1S/C28H35N3O4.C8H8O2/c1-29-21-14-18-31(19-15-21)26(33)23-12-16-28(20-8-4-3-5-9-20,24-11-7-6-10-22(23)24)27(34)30-17-13-25(32)35-2;1-10-8-5-3-2-4-7(8)6-9/h3-11,21,23,29H,12-19H2,1-2H3,(H,30,34);2-6H,1H3/t23-,28+;/m0./s1
InChIKey	AOHPNSIYNVFPQD-QEWYMDETSA-N
XLogP	4.25
TPSA	114.04 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate?

The IUPAC name of 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate (CID 143660095) is 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate.

What is the SMILES notation for 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate?

The canonical SMILES for 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate is CNC1CCN(C(=O)[C@H]2CC[C@@](C(=O)NCCC(=O)OC)(c3ccccc3)c3ccccc32)CC1.COc1ccccc1C=O.

What is the InChIKey of 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate?

The InChIKey is AOHPNSIYNVFPQD-QEWYMDETSA-N. The full InChI is InChI=1S/C28H35N3O4.C8H8O2/c1-29-21-14-18-31(19-15-21)26(33)23-12-16-28(20-8-4-3-5-9-20,24-11-7-6-10-22(23)24)27(34)30-17-13-25(32)35-2;1-10-8-5-3-2-4-7(8)6-9/h3-11,21,23,29H,12-19H2,1-2H3,(H,30,34);2-6H,1H3/t23-,28+;/m0./s1.

What are the key properties of 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate?

2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate has a molecular weight of 613.76 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxybenzaldehyde;methyl 3-[[(1R,4S)-4-[4-(methylamino)piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate is sourced from PubChem (CID 143660095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).