4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid

C35H45N7O4 — CID 170438705

IUPAC4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid
SMILESCOCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C3CCN(C4CCN(c5ccc(C(=O)O)c(C)c5)CC4)CC3)CCN21
InChIInChI=1S/C35H45N7O4/c1-24-19-27(7-8-29(24)35(43)44)40-15-9-25(10-16-40)39-13-11-26(12-14-39)41-17-18-42-28(22-41)21-36-34-32(42)20-31(37-38-34)30-5-3-4-6-33(30)46-23-45-2/h3-8,19-20,25-26,28H,9-18,21-23H2,1-2H3,(H,36,38)(H,43,44)/t28-/m0/s1
InChIKeyZYPKUCDODJUZLE-NDEPHWFRSA-N
MW627.79 g/mol
LogP4.18
Rot. Bonds8

About 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid

4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid (PubChem CID 170438705) has the molecular formula C35H45N7O4 and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid
PubChem CID170438705
Molecular FormulaC35H45N7O4
Molecular Weight627.79 g/mol
Exact Mass627.35
IUPAC Name4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid
SMILESCOCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C3CCN(C4CCN(c5ccc(C(=O)O)c(C)c5)CC4)CC3)CCN21
InChIInChI=1S/C35H45N7O4/c1-24-19-27(7-8-29(24)35(43)44)40-15-9-25(10-16-40)39-13-11-26(12-14-39)41-17-18-42-28(22-41)21-36-34-32(42)20-31(37-38-34)30-5-3-4-6-33(30)46-23-45-2/h3-8,19-20,25-26,28H,9-18,21-23H2,1-2H3,(H,36,38)(H,43,44)/t28-/m0/s1
InChIKeyZYPKUCDODJUZLE-NDEPHWFRSA-N
XLogP4.18
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid (CID 170438705) is 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid is COCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C3CCN(C4CCN(c5ccc(C(=O)O)c(C)c5)CC4)CC3)CCN21.
What is the InChIKey of 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid?
The InChIKey is ZYPKUCDODJUZLE-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H45N7O4/c1-24-19-27(7-8-29(24)35(43)44)40-15-9-25(10-16-40)39-13-11-26(12-14-39)41-17-18-42-28(22-41)21-36-34-32(42)20-31(37-38-34)30-5-3-4-6-33(30)46-23-45-2/h3-8,19-20,25-26,28H,9-18,21-23H2,1-2H3,(H,36,38)(H,43,44)/t28-/m0/s1.
What are the key properties of 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid?
4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid has a molecular weight of 627.79 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 170438705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).