methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate

C30H35N3O3 — CID 18739708

IUPACmethyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCOC(=O)c1ccc(N2CCNCC2C)c2c1OC[C@@H](N(Cc1ccccc1)Cc1ccccc1)C2
InChIInChI=1S/C30H35N3O3/c1-22-18-31-15-16-33(22)28-14-13-26(30(34)35-2)29-27(28)17-25(21-36-29)32(19-23-9-5-3-6-10-23)20-24-11-7-4-8-12-24/h3-14,22,25,31H,15-21H2,1-2H3/t22?,25-/m0/s1
InChIKeyFWDXGCXCXSBCJS-TUXUZCGSSA-N
MW485.63 g/mol
LogP4.28
Rot. Bonds7

About methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate

methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate (PubChem CID 18739708) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate
PubChem CID18739708
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Namemethyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCOC(=O)c1ccc(N2CCNCC2C)c2c1OC[C@@H](N(Cc1ccccc1)Cc1ccccc1)C2
InChIInChI=1S/C30H35N3O3/c1-22-18-31-15-16-33(22)28-14-13-26(30(34)35-2)29-27(28)17-25(21-36-29)32(19-23-9-5-3-6-10-23)20-24-11-7-4-8-12-24/h3-14,22,25,31H,15-21H2,1-2H3/t22?,25-/m0/s1
InChIKeyFWDXGCXCXSBCJS-TUXUZCGSSA-N
XLogP4.28
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate?
The IUPAC name of methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate (CID 18739708) is methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate.
What is the SMILES notation for methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate?
The canonical SMILES for methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate is COC(=O)c1ccc(N2CCNCC2C)c2c1OC[C@@H](N(Cc1ccccc1)Cc1ccccc1)C2.
What is the InChIKey of methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate?
The InChIKey is FWDXGCXCXSBCJS-TUXUZCGSSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-22-18-31-15-16-33(22)28-14-13-26(30(34)35-2)29-27(28)17-25(21-36-29)32(19-23-9-5-3-6-10-23)20-24-11-7-4-8-12-24/h3-14,22,25,31H,15-21H2,1-2H3/t22?,25-/m0/s1.
What are the key properties of methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate?
methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(dibenzylamino)-5-(2-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-8-carboxylate is sourced from PubChem (CID 18739708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).