3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane

C36H53BrN8O5 — CID 159824627

IUPAC3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane
SMILESBrc1c[nH]c2ncccc12.C1CCOC1.CC(C)(C)OC(=O)N1CCN(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C16H22N4O2.C9H18N2O2.C7H5BrN2.C4H8O/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)13-11-18-14-12(13)5-4-6-17-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-4-10-7-5(6)2-1-3-9-7;1-2-4-5-3-1/h4-6,11H,7-10H2,1-3H3,(H,17,18);10H,4-7H2,1-3H3;1-4H,(H,9,10);1-4H2
InChIKeyNMRFJJGYMRMUJF-UHFFFAOYSA-N
MW757.77 g/mol
LogP6.57
Rot. Bonds1

About 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane

3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane (PubChem CID 159824627) has the molecular formula C36H53BrN8O5 and a molecular weight of 757.77 g/mol. Its IUPAC name is 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane.

Molecular Properties

Compound Name3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane
PubChem CID159824627
Molecular FormulaC36H53BrN8O5
Molecular Weight757.77 g/mol
Exact Mass756.33
IUPAC Name3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane
SMILESBrc1c[nH]c2ncccc12.C1CCOC1.CC(C)(C)OC(=O)N1CCN(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C16H22N4O2.C9H18N2O2.C7H5BrN2.C4H8O/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)13-11-18-14-12(13)5-4-6-17-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-4-10-7-5(6)2-1-3-9-7;1-2-4-5-3-1/h4-6,11H,7-10H2,1-3H3,(H,17,18);10H,4-7H2,1-3H3;1-4H,(H,9,10);1-4H2
InChIKeyNMRFJJGYMRMUJF-UHFFFAOYSA-N
XLogP6.57
TPSA140.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane?
The IUPAC name of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane (CID 159824627) is 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane.
What is the SMILES notation for 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane?
The canonical SMILES for 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane is Brc1c[nH]c2ncccc12.C1CCOC1.CC(C)(C)OC(=O)N1CCN(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.
What is the InChIKey of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane?
The InChIKey is NMRFJJGYMRMUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C9H18N2O2.C7H5BrN2.C4H8O/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)13-11-18-14-12(13)5-4-6-17-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-4-10-7-5(6)2-1-3-9-7;1-2-4-5-3-1/h4-6,11H,7-10H2,1-3H3,(H,17,18);10H,4-7H2,1-3H3;1-4H,(H,9,10);1-4H2.
What are the key properties of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane?
3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane has a molecular weight of 757.77 g/mol, XLogP of 6.57, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane is sourced from PubChem (CID 159824627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).