tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate

About tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate (PubChem CID 166458633) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate
PubChem CID	166458633
Molecular Formula	C28H39N7O5
Molecular Weight	553.66 g/mol
Exact Mass	553.30
IUPAC Name	tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate
SMILES	COCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CCN21
InChI	InChI=1S/C28H39N7O5/c1-28(2,3)40-27(37)34-12-10-33(11-13-34)25(36)18-32-9-14-35-20(17-32)16-29-26-23(35)15-22(30-31-26)21-7-5-6-8-24(21)39-19-38-4/h5-8,15,20H,9-14,16-19H2,1-4H3,(H,29,31)/t20-/m0/s1
InChIKey	NZRGFWHAPINOMZ-FQEVSTJZSA-N
XLogP	2.12
TPSA	112.60 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate (CID 166458633) is tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate is COCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CCN21.

What is the InChIKey of tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is NZRGFWHAPINOMZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H39N7O5/c1-28(2,3)40-27(37)34-12-10-33(11-13-34)25(36)18-32-9-14-35-20(17-32)16-29-26-23(35)15-22(30-31-26)21-7-5-6-8-24(21)39-19-38-4/h5-8,15,20H,9-14,16-19H2,1-4H3,(H,29,31)/t20-/m0/s1.

What are the key properties of tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 166458633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).