tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate

C38H48N2O5 — CID 166661916

IUPACtert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate
SMILESCN(CC1CCN(c2ccc(C3c4ccc(OC5CCCCO5)cc4OC[C@@H]3c3ccccc3)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H48N2O5/c1-38(2,3)45-37(41)39(4)25-27-19-21-40(22-20-27)30-15-13-29(14-16-30)36-32-18-17-31(44-35-12-8-9-23-42-35)24-34(32)43-26-33(36)28-10-6-5-7-11-28/h5-7,10-11,13-18,24,27,33,35-36H,8-9,12,19-23,25-26H2,1-4H3/t33-,35?,36?/m1/s1
InChIKeyGVPKDDCOTXWJGD-OVLRJVLKSA-N
MW612.81 g/mol
LogP7.98
Rot. Bonds7

About tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate (PubChem CID 166661916) has the molecular formula C38H48N2O5 and a molecular weight of 612.81 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate
PubChem CID166661916
Molecular FormulaC38H48N2O5
Molecular Weight612.81 g/mol
Exact Mass612.36
IUPAC Nametert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate
SMILESCN(CC1CCN(c2ccc(C3c4ccc(OC5CCCCO5)cc4OC[C@@H]3c3ccccc3)cc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H48N2O5/c1-38(2,3)45-37(41)39(4)25-27-19-21-40(22-20-27)30-15-13-29(14-16-30)36-32-18-17-31(44-35-12-8-9-23-42-35)24-34(32)43-26-33(36)28-10-6-5-7-11-28/h5-7,10-11,13-18,24,27,33,35-36H,8-9,12,19-23,25-26H2,1-4H3/t33-,35?,36?/m1/s1
InChIKeyGVPKDDCOTXWJGD-OVLRJVLKSA-N
XLogP7.98
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate (CID 166661916) is tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate is CN(CC1CCN(c2ccc(C3c4ccc(OC5CCCCO5)cc4OC[C@@H]3c3ccccc3)cc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is GVPKDDCOTXWJGD-OVLRJVLKSA-N. The full InChI is InChI=1S/C38H48N2O5/c1-38(2,3)45-37(41)39(4)25-27-19-21-40(22-20-27)30-15-13-29(14-16-30)36-32-18-17-31(44-35-12-8-9-23-42-35)24-34(32)43-26-33(36)28-10-6-5-7-11-28/h5-7,10-11,13-18,24,27,33,35-36H,8-9,12,19-23,25-26H2,1-4H3/t33-,35?,36?/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 612.81 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[1-[4-[(3S)-7-(oxan-2-yloxy)-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 166661916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).